[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

C27H21ClO6 — CID 4130618

IUPAC[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2c(-c3ccc(Cl)cc3)oc3ccc(C)cc3c2=O)cc1OC
InChIInChI=1S/C27H21ClO6/c1-16-4-11-21-20(14-16)25(30)27(26(33-21)18-7-9-19(28)10-8-18)34-24(29)13-6-17-5-12-22(31-2)23(15-17)32-3/h4-15H,1-3H3
InChIKeyPYJXAKTUKQTALH-UHFFFAOYSA-N
MW476.91 g/mol
LogP6.06
Rot. Bonds6

About [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 4130618) has the molecular formula C27H21ClO6 and a molecular weight of 476.91 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID4130618
Molecular FormulaC27H21ClO6
Molecular Weight476.91 g/mol
Exact Mass476.10
IUPAC Name[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2c(-c3ccc(Cl)cc3)oc3ccc(C)cc3c2=O)cc1OC
InChIInChI=1S/C27H21ClO6/c1-16-4-11-21-20(14-16)25(30)27(26(33-21)18-7-9-19(28)10-8-18)34-24(29)13-6-17-5-12-22(31-2)23(15-17)32-3/h4-15H,1-3H3
InChIKeyPYJXAKTUKQTALH-UHFFFAOYSA-N
XLogP6.06
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4130616
[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4123626
[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4088706
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate
CID 21001602
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 21000490
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4190669
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 54482449
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
CID 21000610
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 3520749

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 4130618) is [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2c(-c3ccc(Cl)cc3)oc3ccc(C)cc3c2=O)cc1OC.
What is the InChIKey of [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is PYJXAKTUKQTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClO6/c1-16-4-11-21-20(14-16)25(30)27(26(33-21)18-7-9-19(28)10-8-18)34-24(29)13-6-17-5-12-22(31-2)23(15-17)32-3/h4-15H,1-3H3.
What are the key properties of [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 476.91 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4130618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).