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

C40H44N2O10 — CID 58444525

IUPAC4-[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
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C40H44N2O10/c1-5-39(45)51-25-9-7-23-49-33-19-11-29(27-35(33)47-3)13-21-37(43)41-31-15-17-32(18-16-31)42-38(44)22-14-30-12-20-34(36(28-30)48-4)50-24-8-10-26-52-40(46)6-2/h5-6,11-22,27-28H,1-2,7-10,23-26H2,3-4H3,(H,41,43)(H,42,44)/b21-13+,22-14+
InChIKeyHSFNZMBAWTVQAM-JFMUQQRKSA-N
MW712.80 g/mol
LogP6.78
Rot. Bonds22

About 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

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 (PubChem CID 58444525) has the molecular formula C40H44N2O10 and a molecular weight of 712.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID58444525
Molecular FormulaC40H44N2O10
Molecular Weight712.80 g/mol
Exact Mass712.30
IUPAC Name4-[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
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C40H44N2O10/c1-5-39(45)51-25-9-7-23-49-33-19-11-29(27-35(33)47-3)13-21-37(43)41-31-15-17-32(18-16-31)42-38(44)22-14-30-12-20-34(36(28-30)48-4)50-24-8-10-26-52-40(46)6-2/h5-6,11-22,27-28H,1-2,7-10,23-26H2,3-4H3,(H,41,43)(H,42,44)/b21-13+,22-14+
InChIKeyHSFNZMBAWTVQAM-JFMUQQRKSA-N
XLogP6.78
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.80
LogP ≤ 56.78
H-Bond Donors ≤ 52
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-[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 46461482
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 2791081
3-(3-methoxy-4-pentoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 4094107

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)c(OC)c3)cc2)cc1OC.
What is the InChIKey of 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?
The InChIKey is HSFNZMBAWTVQAM-JFMUQQRKSA-N. The full InChI is InChI=1S/C40H44N2O10/c1-5-39(45)51-25-9-7-23-49-33-19-11-29(27-35(33)47-3)13-21-37(43)41-31-15-17-32(18-16-31)42-38(44)22-14-30-12-20-34(36(28-30)48-4)50-24-8-10-26-52-40(46)6-2/h5-6,11-22,27-28H,1-2,7-10,23-26H2,3-4H3,(H,41,43)(H,42,44)/b21-13+,22-14+.
What are the key properties of 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?
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 has a molecular weight of 712.80 g/mol, XLogP of 6.78, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58444525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).