3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate

C30H26ClNO7 — CID 19185086

IUPAC3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCNC(=O)c2cc3ccccc3oc2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C30H26ClNO7/c1-36-27-17-20(9-13-26(27)38-19-21-7-11-23(31)12-8-21)10-14-28(33)37-16-4-15-32-29(34)24-18-22-5-2-3-6-25(22)39-30(24)35/h2-3,5-14,17-18H,4,15-16,19H2,1H3,(H,32,34)/b14-10+
InChIKeyJXBUBPPOKDLGLQ-GXDHUFHOSA-N
MW547.99 g/mol
LogP5.41
Rot. Bonds11

About 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate

3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 19185086) has the molecular formula C30H26ClNO7 and a molecular weight of 547.99 g/mol. Its IUPAC name is 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID19185086
Molecular FormulaC30H26ClNO7
Molecular Weight547.99 g/mol
Exact Mass547.14
IUPAC Name3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCNC(=O)c2cc3ccccc3oc2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C30H26ClNO7/c1-36-27-17-20(9-13-26(27)38-19-21-7-11-23(31)12-8-21)10-14-28(33)37-16-4-15-32-29(34)24-18-22-5-2-3-6-25(22)39-30(24)35/h2-3,5-14,17-18H,4,15-16,19H2,1H3,(H,32,34)/b14-10+
InChIKeyJXBUBPPOKDLGLQ-GXDHUFHOSA-N
XLogP5.41
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.99
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]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

[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19186217
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19186408
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 19185246
2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
CID 8829069
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 19185243
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 142627722
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
CID 19189384
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185233
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 19185086) is 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCCCNC(=O)c2cc3ccccc3oc2=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is JXBUBPPOKDLGLQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C30H26ClNO7/c1-36-27-17-20(9-13-26(27)38-19-21-7-11-23(31)12-8-21)10-14-28(33)37-16-4-15-32-29(34)24-18-22-5-2-3-6-25(22)39-30(24)35/h2-3,5-14,17-18H,4,15-16,19H2,1H3,(H,32,34)/b14-10+.
What are the key properties of 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 547.99 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 19185086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).