[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate

C24H17ClO5 — CID 44963557

IUPAC[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
SMILESCOc1ccc(-c2c(C)c3ccc(OC(=O)c4ccc(Cl)cc4)cc3oc2=O)cc1
InChIInChI=1S/C24H17ClO5/c1-14-20-12-11-19(29-23(26)16-3-7-17(25)8-4-16)13-21(20)30-24(27)22(14)15-5-9-18(28-2)10-6-15/h3-13H,1-2H3
InChIKeyMMFMAFXDNWRPCI-UHFFFAOYSA-N
MW420.85 g/mol
LogP5.65
Rot. Bonds4

About [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate

[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate (PubChem CID 44963557) has the molecular formula C24H17ClO5 and a molecular weight of 420.85 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
PubChem CID44963557
Molecular FormulaC24H17ClO5
Molecular Weight420.85 g/mol
Exact Mass420.08
IUPAC Name[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
SMILESCOc1ccc(-c2c(C)c3ccc(OC(=O)c4ccc(Cl)cc4)cc3oc2=O)cc1
InChIInChI=1S/C24H17ClO5/c1-14-20-12-11-19(29-23(26)16-3-7-17(25)8-4-16)13-21(20)30-24(27)22(14)15-5-9-18(28-2)10-6-15/h3-13H,1-2H3
InChIKeyMMFMAFXDNWRPCI-UHFFFAOYSA-N
XLogP5.65
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 55.65
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

(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
CID 7198400
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate
CID 44669858
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
CID 2013877
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
CID 2372490
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
(4-methyl-2-oxo-3-phenylchromen-7-yl) 2-methoxybenzoate
CID 44963548
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
(4-chlorophenyl) 4-methoxybenzoate
CID 532395

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate?
The IUPAC name of [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate (CID 44963557) is [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate is COc1ccc(-c2c(C)c3ccc(OC(=O)c4ccc(Cl)cc4)cc3oc2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate?
The InChIKey is MMFMAFXDNWRPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClO5/c1-14-20-12-11-19(29-23(26)16-3-7-17(25)8-4-16)13-21(20)30-24(27)22(14)15-5-9-18(28-2)10-6-15/h3-13H,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate?
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate has a molecular weight of 420.85 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate is sourced from PubChem (CID 44963557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).