[3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C27H21ClO7 — CID 4622443

IUPAC[3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)cc(OC)c1OC
InChIInChI=1S/C27H21ClO7/c1-31-23-12-16(13-24(32-2)27(23)33-3)4-11-25(29)35-19-9-10-20-22(14-19)34-15-21(26(20)30)17-5-7-18(28)8-6-17/h4-15H,1-3H3
InChIKeyVXLBTVGUXHLAMO-UHFFFAOYSA-N
MW492.91 g/mol
LogP5.76
Rot. Bonds7

About [3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 4622443) has the molecular formula C27H21ClO7 and a molecular weight of 492.91 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID4622443
Molecular FormulaC27H21ClO7
Molecular Weight492.91 g/mol
Exact Mass492.10
IUPAC Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)cc(OC)c1OC
InChIInChI=1S/C27H21ClO7/c1-31-23-12-16(13-24(32-2)27(23)33-3)4-11-25(29)35-19-9-10-20-22(14-19)34-15-21(26(20)30)17-5-7-18(28)8-6-17/h4-15H,1-3H3
InChIKeyVXLBTVGUXHLAMO-UHFFFAOYSA-N
XLogP5.76
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5207212
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 2792994
3-(4-chlorophenyl)-6-methoxy-1-benzofuran
CID 69171668
4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
CID 163130752
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] pyrrolidine-1-carboxylate
CID 71664359
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 4622443) is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)cc(OC)c1OC.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is VXLBTVGUXHLAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClO7/c1-31-23-12-16(13-24(32-2)27(23)33-3)4-11-25(29)35-19-9-10-20-22(14-19)34-15-21(26(20)30)17-5-7-18(28)8-6-17/h4-15H,1-3H3.
What are the key properties of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 492.91 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4622443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).