8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid

C28H22ClNO6 — CID 19606287

IUPAC8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cccc(NC(=O)c3cc4c(cc3Cl)OC(CCCc3ccccc3)C4)c2o1
InChIInChI=1S/C28H22ClNO6/c29-21-14-24-17(12-18(35-24)9-4-8-16-6-2-1-3-7-16)13-20(21)27(32)30-22-11-5-10-19-23(31)15-25(28(33)34)36-26(19)22/h1-3,5-7,10-11,13-15,18H,4,8-9,12H2,(H,30,32)(H,33,34)
InChIKeyXTDSHGHWTNJMDD-UHFFFAOYSA-N
MW503.94 g/mol
LogP5.72
Rot. Bonds7

About 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid

8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid (PubChem CID 19606287) has the molecular formula C28H22ClNO6 and a molecular weight of 503.94 g/mol. Its IUPAC name is 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid
PubChem CID19606287
Molecular FormulaC28H22ClNO6
Molecular Weight503.94 g/mol
Exact Mass503.11
IUPAC Name8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cccc(NC(=O)c3cc4c(cc3Cl)OC(CCCc3ccccc3)C4)c2o1
InChIInChI=1S/C28H22ClNO6/c29-21-14-24-17(12-18(35-24)9-4-8-16-6-2-1-3-7-16)13-20(21)27(32)30-22-11-5-10-19-23(31)15-25(28(33)34)36-26(19)22/h1-3,5-7,10-11,13-15,18H,4,8-9,12H2,(H,30,32)(H,33,34)
InChIKeyXTDSHGHWTNJMDD-UHFFFAOYSA-N
XLogP5.72
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid with MolForge

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Related Compounds

ethyl 4-oxo-8-[[2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]chromene-2-carboxylate
CID 19606289
8-(naphthalene-2-carbonylamino)-4-oxochromene-2-carboxylic acid
CID 71734946
8-[(4-bromobenzoyl)amino]-4-oxochromene-2-carboxylic acid
CID 71733647
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-2-(phenylmethoxymethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 19606263
8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid
CID 10246671
N-(2-carbamohydrazonoyl-4-oxochromen-8-yl)-9-phenylnonanamide
CID 67754538
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 139926708
N-(3-chloro-2-methylphenyl)-8-methyl-4-oxochromene-2-carboxamide
CID 19119023
ethyl 4-oxo-8-[[2-(phenylmethoxymethyl)-1-benzofuran-5-carbonyl]amino]chromene-2-carboxylate
CID 19606364
ethyl 4-oxo-8-[[2-(3-phenylpropyl)-3H-1-benzofuran-2-carbonyl]amino]chromene-2-carboxylate
CID 57238247
1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide
CID 171345378

Frequently Asked Questions

What is the IUPAC name of 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid (CID 19606287) is 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid is O=C(O)c1cc(=O)c2cccc(NC(=O)c3cc4c(cc3Cl)OC(CCCc3ccccc3)C4)c2o1.
What is the InChIKey of 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid?
The InChIKey is XTDSHGHWTNJMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO6/c29-21-14-24-17(12-18(35-24)9-4-8-16-6-2-1-3-7-16)13-20(21)27(32)30-22-11-5-10-19-23(31)15-25(28(33)34)36-26(19)22/h1-3,5-7,10-11,13-15,18H,4,8-9,12H2,(H,30,32)(H,33,34).
What are the key properties of 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid?
8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid has a molecular weight of 503.94 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-chloro-2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 19606287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).