[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C25H25NO8 — CID 19186217

IUPAC[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOCCCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2oc1=O
InChIInChI=1S/C25H25NO8/c1-30-12-4-11-26-24(28)19-14-17-7-8-18(15-21(17)34-25(19)29)33-23(27)10-6-16-5-9-20(31-2)22(13-16)32-3/h5-10,13-15H,4,11-12H2,1-3H3,(H,26,28)/b10-6+
InChIKeyOIVDFQHEHUGWIY-UXBLZVDNSA-N
MW467.47 g/mol
LogP3.20
Rot. Bonds10

About [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 19186217) has the molecular formula C25H25NO8 and a molecular weight of 467.47 g/mol. Its IUPAC name is [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID19186217
Molecular FormulaC25H25NO8
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Name[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOCCCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2oc1=O
InChIInChI=1S/C25H25NO8/c1-30-12-4-11-26-24(28)19-14-17-7-8-18(15-21(17)34-25(19)29)33-23(27)10-6-16-5-9-20(31-2)22(13-16)32-3/h5-10,13-15H,4,11-12H2,1-3H3,(H,26,28)/b10-6+
InChIKeyOIVDFQHEHUGWIY-UXBLZVDNSA-N
XLogP3.20
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 19185246
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185233
(3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19186326
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186467
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 19185243
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
6-methoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 2148152
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19186408
3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185086
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate
CID 19185930
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 19186217) is [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COCCCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2oc1=O.
What is the InChIKey of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is OIVDFQHEHUGWIY-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H25NO8/c1-30-12-4-11-26-24(28)19-14-17-7-8-18(15-21(17)34-25(19)29)33-23(27)10-6-16-5-9-20(31-2)22(13-16)32-3/h5-10,13-15H,4,11-12H2,1-3H3,(H,26,28)/b10-6+.
What are the key properties of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 467.47 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19186217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).