4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate

C41H46N2O10 — CID 76787872

IUPAC4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C=CC(=O)Nc2ccc(N(C)C(=O)C=Cc3ccc(OCCCCOC(=O)C=C)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C41H46N2O10/c1-6-40(46)52-26-10-8-24-50-34-20-12-30(28-36(34)48-4)14-22-38(44)42-32-16-18-33(19-17-32)43(3)39(45)23-15-31-13-21-35(37(29-31)49-5)51-25-9-11-27-53-41(47)7-2/h6-7,12-23,28-29H,1-2,8-11,24-27H2,3-5H3,(H,42,44)
InChIKeyVWWFHQXUIZUCSR-UHFFFAOYSA-N
MW726.82 g/mol
LogP6.81
Rot. Bonds22

About 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate

4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate (PubChem CID 76787872) has the molecular formula C41H46N2O10 and a molecular weight of 726.82 g/mol. Its IUPAC name is 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
PubChem CID76787872
Molecular FormulaC41H46N2O10
Molecular Weight726.82 g/mol
Exact Mass726.32
IUPAC Name4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C=CC(=O)Nc2ccc(N(C)C(=O)C=Cc3ccc(OCCCCOC(=O)C=C)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C41H46N2O10/c1-6-40(46)52-26-10-8-24-50-34-20-12-30(28-36(34)48-4)14-22-38(44)42-32-16-18-33(19-17-32)43(3)39(45)23-15-31-13-21-35(37(29-31)49-5)51-25-9-11-27-53-41(47)7-2/h6-7,12-23,28-29H,1-2,8-11,24-27H2,3-5H3,(H,42,44)
InChIKeyVWWFHQXUIZUCSR-UHFFFAOYSA-N
XLogP6.81
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.82
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate with MolForge

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Related Compounds

4-[2-methoxy-4-[(E)-3-[4-[[(E)-3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
CID 58444525
N-[4-[acetyl(methyl)amino]phenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 103598851
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183388
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
N-[4-(diethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183385
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196
(E)-N-[4-(dimethylamino)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1190683
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
(E)-N-[4-(dimethylamino)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 78776552
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate (CID 76787872) is 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(C=CC(=O)Nc2ccc(N(C)C(=O)C=Cc3ccc(OCCCCOC(=O)C=C)c(OC)c3)cc2)cc1OC.
What is the InChIKey of 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?
The InChIKey is VWWFHQXUIZUCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O10/c1-6-40(46)52-26-10-8-24-50-34-20-12-30(28-36(34)48-4)14-22-38(44)42-32-16-18-33(19-17-32)43(3)39(45)23-15-31-13-21-35(37(29-31)49-5)51-25-9-11-27-53-41(47)7-2/h6-7,12-23,28-29H,1-2,8-11,24-27H2,3-5H3,(H,42,44).
What are the key properties of 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?
4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate has a molecular weight of 726.82 g/mol, XLogP of 6.81, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[3-[4-[3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl-methylamino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 76787872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).