ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate

C20H17ClO6 — CID 19105287

IUPACethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H17ClO6/c1-4-26-19(22)18-17(11-5-7-15(24-2)16(9-11)25-3)13-10-12(21)6-8-14(13)27-20(18)23/h5-10H,4H2,1-3H3
InChIKeyANGVTRWWVCHICA-UHFFFAOYSA-N
MW388.80 g/mol
LogP4.31
Rot. Bonds5

About ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate

ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate (PubChem CID 19105287) has the molecular formula C20H17ClO6 and a molecular weight of 388.80 g/mol. Its IUPAC name is ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
PubChem CID19105287
Molecular FormulaC20H17ClO6
Molecular Weight388.80 g/mol
Exact Mass388.07
IUPAC Nameethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H17ClO6/c1-4-26-19(22)18-17(11-5-7-15(24-2)16(9-11)25-3)13-10-12(21)6-8-14(13)27-20(18)23/h5-10H,4H2,1-3H3
InChIKeyANGVTRWWVCHICA-UHFFFAOYSA-N
XLogP4.31
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
CID 54734584
6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 1267930
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140
2-chloro-8,9-dimethoxybenzo[c]chromen-6-one
CID 164686324
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
CID 21000610
ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
CID 122385790
N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide
CID 4898865
3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 7198745
(NZ)-N-[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]hydroxylamine
CID 7730706
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate
CID 11799673

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate (CID 19105287) is ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate?
The InChIKey is ANGVTRWWVCHICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6/c1-4-26-19(22)18-17(11-5-7-15(24-2)16(9-11)25-3)13-10-12(21)6-8-14(13)27-20(18)23/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate?
ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate has a molecular weight of 388.80 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19105287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).