(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate

C19H13ClO5 — CID 19132487

IUPAC(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
SMILESCCC(=O)c1ccc(OC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C19H13ClO5/c1-2-16(21)11-3-6-14(7-4-11)24-18(22)15-10-12-9-13(20)5-8-17(12)25-19(15)23/h3-10H,2H2,1H3
InChIKeySISMARODQMRSBB-UHFFFAOYSA-N
MW356.76 g/mol
LogP4.26
Rot. Bonds4

About (4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate

(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate (PubChem CID 19132487) has the molecular formula C19H13ClO5 and a molecular weight of 356.76 g/mol. Its IUPAC name is (4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
PubChem CID19132487
Molecular FormulaC19H13ClO5
Molecular Weight356.76 g/mol
Exact Mass356.05
IUPAC Name(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
SMILESCCC(=O)c1ccc(OC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C19H13ClO5/c1-2-16(21)11-3-6-14(7-4-11)24-18(22)15-10-12-9-13(20)5-8-17(12)25-19(15)23/h3-10H,2H2,1H3
InChIKeySISMARODQMRSBB-UHFFFAOYSA-N
XLogP4.26
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-chloro-1-benzofuran-2-yl)phenyl]propan-1-one
CID 114732079
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
CID 163670495
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate
CID 10829157
(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
CID 19132910
ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate
CID 132538049
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate
CID 1246140

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate?
The IUPAC name of (4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate (CID 19132487) is (4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate?
The canonical SMILES for (4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate is CCC(=O)c1ccc(OC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1.
What is the InChIKey of (4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate?
The InChIKey is SISMARODQMRSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO5/c1-2-16(21)11-3-6-14(7-4-11)24-18(22)15-10-12-9-13(20)5-8-17(12)25-19(15)23/h3-10H,2H2,1H3.
What are the key properties of (4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate?
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate has a molecular weight of 356.76 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19132487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).