[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate

C36H42O10 — CID 170546219

IUPAC[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OCOc3ccc(OCCCCCC)cc3)c(C(=O)OC)c2)c(C)c1
InChIInChI=1S/C36H42O10/c1-5-7-8-9-20-41-27-12-14-28(15-13-27)44-25-45-33-19-17-30(24-32(33)35(38)40-4)46-36(39)31-18-16-29(23-26(31)3)42-21-10-11-22-43-34(37)6-2/h6,12-19,23-24H,2,5,7-11,20-22,25H2,1,3-4H3
InChIKeyDTOZSTYLGGSHGP-UHFFFAOYSA-N
MW634.72 g/mol
LogP7.26
Rot. Bonds20

About [4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate

[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 170546219) has the molecular formula C36H42O10 and a molecular weight of 634.72 g/mol. Its IUPAC name is [4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID170546219
Molecular FormulaC36H42O10
Molecular Weight634.72 g/mol
Exact Mass634.28
IUPAC Name[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OCOc3ccc(OCCCCCC)cc3)c(C(=O)OC)c2)c(C)c1
InChIInChI=1S/C36H42O10/c1-5-7-8-9-20-41-27-12-14-28(15-13-27)44-25-45-33-19-17-30(24-32(33)35(38)40-4)46-36(39)31-18-16-29(23-26(31)3)42-21-10-11-22-43-34(37)6-2/h6,12-19,23-24H,2,5,7-11,20-22,25H2,1,3-4H3
InChIKeyDTOZSTYLGGSHGP-UHFFFAOYSA-N
XLogP7.26
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
[2-methyl-4-[(4-octoxyphenoxy)methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546208
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl formate
CID 143823283
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 67223192
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
CID 20734021

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate (CID 170546219) is [4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OCOc3ccc(OCCCCCC)cc3)c(C(=O)OC)c2)c(C)c1.
What is the InChIKey of [4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is DTOZSTYLGGSHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O10/c1-5-7-8-9-20-41-27-12-14-28(15-13-27)44-25-45-33-19-17-30(24-32(33)35(38)40-4)46-36(39)31-18-16-29(23-26(31)3)42-21-10-11-22-43-34(37)6-2/h6,12-19,23-24H,2,5,7-11,20-22,25H2,1,3-4H3.
What are the key properties of [4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 634.72 g/mol, XLogP of 7.26, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 170546219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).