(3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

C23H18N2O5 — CID 19186573

IUPAC(3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(N)=O)c(=O)oc3c2)cc1
InChIInChI=1S/C23H18N2O5/c1-13(2)15-5-3-14(4-6-15)9-17(12-24)22(27)29-18-8-7-16-10-19(21(25)26)23(28)30-20(16)11-18/h3-11,13H,1-2H3,(H2,25,26)/b17-9+
InChIKeyOFGCWEDIJFHNIZ-RQZCQDPDSA-N
MW402.41 g/mol
LogP3.53
Rot. Bonds5

About (3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

(3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 19186573) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is (3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID19186573
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name(3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(N)=O)c(=O)oc3c2)cc1
InChIInChI=1S/C23H18N2O5/c1-13(2)15-5-3-14(4-6-15)9-17(12-24)22(27)29-18-8-7-16-10-19(21(25)26)23(28)30-20(16)11-18/h3-11,13H,1-2H3,(H2,25,26)/b17-9+
InChIKeyOFGCWEDIJFHNIZ-RQZCQDPDSA-N
XLogP3.53
TPSA123.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate
CID 19186599
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 19186540
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 19185499
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19186578
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506388
2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880237
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
(3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19186326
(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
CID 19185849
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 19186573) is (3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for (3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for (3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(N)=O)c(=O)oc3c2)cc1.
What is the InChIKey of (3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is OFGCWEDIJFHNIZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-13(2)15-5-3-14(4-6-15)9-17(12-24)22(27)29-18-8-7-16-10-19(21(25)26)23(28)30-20(16)11-18/h3-11,13H,1-2H3,(H2,25,26)/b17-9+.
What are the key properties of (3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
(3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 402.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 19186573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).