2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide

C27H23Cl2NO6 — CID 21001457

IUPAC2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide
SMILESCOc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OC(C)C(=O)Nc2ccccc2Cl)cc1OC
InChIInChI=1S/C27H23Cl2NO6/c1-14-11-22-17(13-19(14)29)24(31)26(25(36-22)16-9-10-21(33-3)23(12-16)34-4)35-15(2)27(32)30-20-8-6-5-7-18(20)28/h5-13,15H,1-4H3,(H,30,32)
InChIKeySEWJPSHQQSPQBC-UHFFFAOYSA-N
MW528.39 g/mol
LogP6.50
Rot. Bonds7

About 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide

2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide (PubChem CID 21001457) has the molecular formula C27H23Cl2NO6 and a molecular weight of 528.39 g/mol. Its IUPAC name is 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide
PubChem CID21001457
Molecular FormulaC27H23Cl2NO6
Molecular Weight528.39 g/mol
Exact Mass527.09
IUPAC Name2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide
SMILESCOc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OC(C)C(=O)Nc2ccccc2Cl)cc1OC
InChIInChI=1S/C27H23Cl2NO6/c1-14-11-22-17(13-19(14)29)24(31)26(25(36-22)16-9-10-21(33-3)23(12-16)34-4)35-15(2)27(32)30-20-8-6-5-7-18(20)28/h5-13,15H,1-4H3,(H,30,32)
InChIKeySEWJPSHQQSPQBC-UHFFFAOYSA-N
XLogP6.50
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.39
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide
CID 21001436
2-[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2,6-diethylphenyl)propanamide
CID 21001305
6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one
CID 21001413
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 21001603
6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one
CID 21001406
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 2-(4-methoxyphenyl)acetate
CID 21001601
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
N-(2-chlorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 4943122
(2R)-N-(2-chlorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 42082100
ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7747648
[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide?
The IUPAC name of 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide (CID 21001457) is 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide.
What is the SMILES notation for 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide?
The canonical SMILES for 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide is COc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OC(C)C(=O)Nc2ccccc2Cl)cc1OC.
What is the InChIKey of 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide?
The InChIKey is SEWJPSHQQSPQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2NO6/c1-14-11-22-17(13-19(14)29)24(31)26(25(36-22)16-9-10-21(33-3)23(12-16)34-4)35-15(2)27(32)30-20-8-6-5-7-18(20)28/h5-13,15H,1-4H3,(H,30,32).
What are the key properties of 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide?
2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide has a molecular weight of 528.39 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide is sourced from PubChem (CID 21001457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).