[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

C40H39NO10 — CID 58444516

IUPAC[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(OCCCCOC(=O)C=C)cc1)C(=O)Oc1ccc(OC(=O)/C=C/c2ccc(OCCCCOC(=O)C=C)cc2)cc1C
InChIInChI=1S/C40H39NO10/c1-5-37(42)48-25-9-7-23-46-32-16-11-30(12-17-32)15-22-39(44)50-34-20-21-36(29(3)27-34)51-40(45)35(41-4)28-31-13-18-33(19-14-31)47-24-8-10-26-49-38(43)6-2/h5-6,11-22,27-28H,1-2,7-10,23-26H2,3H3/b22-15+,35-28-
InChIKeySXWOSSKMVJDCOU-RILDVDNSSA-N
MW693.75 g/mol
LogP7.26
Rot. Bonds20

About [2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (PubChem CID 58444516) has the molecular formula C40H39NO10 and a molecular weight of 693.75 g/mol. Its IUPAC name is [2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
PubChem CID58444516
Molecular FormulaC40H39NO10
Molecular Weight693.75 g/mol
Exact Mass693.26
IUPAC Name[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(OCCCCOC(=O)C=C)cc1)C(=O)Oc1ccc(OC(=O)/C=C/c2ccc(OCCCCOC(=O)C=C)cc2)cc1C
InChIInChI=1S/C40H39NO10/c1-5-37(42)48-25-9-7-23-46-32-16-11-30(12-17-32)15-22-39(44)50-34-20-21-36(29(3)27-34)51-40(45)35(41-4)28-31-13-18-33(19-14-31)47-24-8-10-26-49-38(43)6-2/h5-6,11-22,27-28H,1-2,7-10,23-26H2,3H3/b22-15+,35-28-
InChIKeySXWOSSKMVJDCOU-RILDVDNSSA-N
XLogP7.26
TPSA128.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.75
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 58444443
[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444513
4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate
CID 154624924
[3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate
CID 154620091
[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 129281761
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
CID 147423607
3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate
CID 155241932
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (CID 58444516) is [2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is [C-]#[N+]/C(=C\c1ccc(OCCCCOC(=O)C=C)cc1)C(=O)Oc1ccc(OC(=O)/C=C/c2ccc(OCCCCOC(=O)C=C)cc2)cc1C.
What is the InChIKey of [2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The InChIKey is SXWOSSKMVJDCOU-RILDVDNSSA-N. The full InChI is InChI=1S/C40H39NO10/c1-5-37(42)48-25-9-7-23-46-32-16-11-30(12-17-32)15-22-39(44)50-34-20-21-36(29(3)27-34)51-40(45)35(41-4)28-31-13-18-33(19-14-31)47-24-8-10-26-49-38(43)6-2/h5-6,11-22,27-28H,1-2,7-10,23-26H2,3H3/b22-15+,35-28-.
What are the key properties of [2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate has a molecular weight of 693.75 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 [2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 58444516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).