[3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane

C67H78N2O16 — CID 160958743

IUPAC[3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane
SMILESC.C.C.C.C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC(C)OCCCCCC)cc3)cc2)cc1.[C-]#[N+]c1c(OC(=O)c2ccc(OCOC(=O)C=C)cc2)ccc(OCOc2ccc(COC(=O)C=C)cc2)c1C#N
InChIInChI=1S/C32H36O7.C30H22N2O9.5CH4/c1-4-6-7-8-21-35-24(3)22-36-28-15-9-25(10-16-28)26-11-19-30(20-12-26)39-32(34)27-13-17-29(18-14-27)37-23-38-31(33)5-2;1-4-27(33)36-17-20-6-10-22(11-7-20)37-18-39-25-14-15-26(29(32-3)24(25)16-31)41-30(35)21-8-12-23(13-9-21)38-19-40-28(34)5-2;;;;;/h5,9-20,24H,2,4,6-8,21-23H2,1,3H3;4-15H,1-2,17-19H2;5*1H4
InChIKeySWSWARGXFZRAOE-UHFFFAOYSA-N
MW1167.36 g/mol
LogP15.22
Rot. Bonds29

About [3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane

[3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane (PubChem CID 160958743) has the molecular formula C67H78N2O16 and a molecular weight of 1167.36 g/mol. Its IUPAC name is [3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane.

Molecular Properties

Compound Name[3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane
PubChem CID160958743
Molecular FormulaC67H78N2O16
Molecular Weight1167.36 g/mol
Exact Mass1166.54
IUPAC Name[3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane
SMILESC.C.C.C.C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC(C)OCCCCCC)cc3)cc2)cc1.[C-]#[N+]c1c(OC(=O)c2ccc(OCOC(=O)C=C)cc2)ccc(OCOc2ccc(COC(=O)C=C)cc2)c1C#N
InChIInChI=1S/C32H36O7.C30H22N2O9.5CH4/c1-4-6-7-8-21-35-24(3)22-36-28-15-9-25(10-16-28)26-11-19-30(20-12-26)39-32(34)27-13-17-29(18-14-27)37-23-38-31(33)5-2;1-4-27(33)36-17-20-6-10-22(11-7-20)37-18-39-25-14-15-26(29(32-3)24(25)16-31)41-30(35)21-8-12-23(13-9-21)38-19-40-28(34)5-2;;;;;/h5,9-20,24H,2,4,6-8,21-23H2,1,3H3;4-15H,1-2,17-19H2;5*1H4
InChIKeySWSWARGXFZRAOE-UHFFFAOYSA-N
XLogP15.22
TPSA215.03 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.36
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170657657
[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate
CID 23519534
[2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582828
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
[4-(prop-2-enoyloxymethyl)phenyl] 4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471477
methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate
CID 158342735
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
CID 159606520
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane?
The IUPAC name of [3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane (CID 160958743) is [3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane.
What is the SMILES notation for [3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane?
The canonical SMILES for [3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane is C.C.C.C.C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC(C)OCCCCCC)cc3)cc2)cc1.[C-]#[N+]c1c(OC(=O)c2ccc(OCOC(=O)C=C)cc2)ccc(OCOc2ccc(COC(=O)C=C)cc2)c1C#N.
What is the InChIKey of [3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane?
The InChIKey is SWSWARGXFZRAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O7.C30H22N2O9.5CH4/c1-4-6-7-8-21-35-24(3)22-36-28-15-9-25(10-16-28)26-11-19-30(20-12-26)39-32(34)27-13-17-29(18-14-27)37-23-38-31(33)5-2;1-4-27(33)36-17-20-6-10-22(11-7-20)37-18-39-25-14-15-26(29(32-3)24(25)16-31)41-30(35)21-8-12-23(13-9-21)38-19-40-28(34)5-2;;;;;/h5,9-20,24H,2,4,6-8,21-23H2,1,3H3;4-15H,1-2,17-19H2;5*1H4.
What are the key properties of [3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane?
[3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane has a molecular weight of 1167.36 g/mol, XLogP of 15.22, 29 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane is sourced from PubChem (CID 160958743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).