methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate

C26H20Cl2O5 — CID 4086247

IUPACmethyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)c1cc(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C26H20Cl2O5/c1-31-26(30)23(12-16-2-6-18(27)7-3-16)22-14-25(29)33-24-13-20(10-11-21(22)24)32-15-17-4-8-19(28)9-5-17/h2-11,13-14,23H,12,15H2,1H3
InChIKeyQQFLMSUEHWQWRQ-UHFFFAOYSA-N
MW483.35 g/mol
LogP6.18
Rot. Bonds7

About methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate

methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate (PubChem CID 4086247) has the molecular formula C26H20Cl2O5 and a molecular weight of 483.35 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate
PubChem CID4086247
Molecular FormulaC26H20Cl2O5
Molecular Weight483.35 g/mol
Exact Mass482.07
IUPAC Namemethyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)c1cc(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C26H20Cl2O5/c1-31-26(30)23(12-16-2-6-18(27)7-3-16)22-14-25(29)33-24-13-20(10-11-21(22)24)32-15-17-4-8-19(28)9-5-17/h2-11,13-14,23H,12,15H2,1H3
InChIKeyQQFLMSUEHWQWRQ-UHFFFAOYSA-N
XLogP6.18
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.35
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
7-[(3-fluoro-4-methoxyphenyl)methoxy]-4-propan-2-ylchromen-2-one
CID 112788248
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 3653095
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
7-[(4-chlorophenyl)methoxy]chromen-4-one
CID 70702064
N-(2-aminoethyl)-2-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]acetamide
CID 11947976
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
N-[(4-fluorophenyl)methyl]-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxyacetamide
CID 7700579
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate (CID 4086247) is methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate is COC(=O)C(Cc1ccc(Cl)cc1)c1cc(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate?
The InChIKey is QQFLMSUEHWQWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2O5/c1-31-26(30)23(12-16-2-6-18(27)7-3-16)22-14-25(29)33-24-13-20(10-11-21(22)24)32-15-17-4-8-19(28)9-5-17/h2-11,13-14,23H,12,15H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate?
methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate has a molecular weight of 483.35 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate is sourced from PubChem (CID 4086247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).