[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate

C27H29NO7 — CID 19185246

IUPAC[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(OCC)c(OCC)c3)cc2oc1=O
InChIInChI=1S/C27H29NO7/c1-4-7-14-28-26(30)21-16-19-10-11-20(17-23(19)35-27(21)31)34-25(29)13-9-18-8-12-22(32-5-2)24(15-18)33-6-3/h8-13,15-17H,4-7,14H2,1-3H3,(H,28,30)/b13-9+
InChIKeyFFKWEJLHRCVBAX-UKTHLTGXSA-N
MW479.53 g/mol
LogP4.74
Rot. Bonds11

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

[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate (PubChem CID 19185246) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is [3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
PubChem CID19185246
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(OCC)c(OCC)c3)cc2oc1=O
InChIInChI=1S/C27H29NO7/c1-4-7-14-28-26(30)21-16-19-10-11-20(17-23(19)35-27(21)31)34-25(29)13-9-18-8-12-22(32-5-2)24(15-18)33-6-3/h8-13,15-17H,4-7,14H2,1-3H3,(H,28,30)/b13-9+
InChIKeyFFKWEJLHRCVBAX-UKTHLTGXSA-N
XLogP4.74
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.74
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19186217
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19185487
[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-propoxyphenyl)prop-2-enoate
CID 19185233
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19182022
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469

Frequently Asked Questions

What is the IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate (CID 19185246) is [3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate is CCCCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(OCC)c(OCC)c3)cc2oc1=O.
What is the InChIKey of [3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate?
The InChIKey is FFKWEJLHRCVBAX-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H29NO7/c1-4-7-14-28-26(30)21-16-19-10-11-20(17-23(19)35-27(21)31)34-25(29)13-9-18-8-12-22(32-5-2)24(15-18)33-6-3/h8-13,15-17H,4-7,14H2,1-3H3,(H,28,30)/b13-9+.
What are the key properties of [3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate?
[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate has a molecular weight of 479.53 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19185246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).