4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide

C30H29ClN2O5 — CID 98131885

IUPAC4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(CCNC(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C30H29ClN2O5/c1-19-23(17-22-6-4-5-7-26(22)38-19)18-25(33-29(34)21-9-11-24(31)12-10-21)30(35)32-15-14-20-8-13-27(36-2)28(16-20)37-3/h4-13,16-19H,14-15H2,1-3H3,(H,32,35)(H,33,34)/b25-18-/t19-/m1/s1
InChIKeyOYVAGOJFFUUUNQ-ZZMKYJANSA-N
MW533.02 g/mol
LogP5.19
Rot. Bonds9

About 4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide

4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 98131885) has the molecular formula C30H29ClN2O5 and a molecular weight of 533.02 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID98131885
Molecular FormulaC30H29ClN2O5
Molecular Weight533.02 g/mol
Exact Mass532.18
IUPAC Name4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(CCNC(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C30H29ClN2O5/c1-19-23(17-22-6-4-5-7-26(22)38-19)18-25(33-29(34)21-9-11-24(31)12-10-21)30(35)32-15-14-20-8-13-27(36-2)28(16-20)37-3/h4-13,16-19H,14-15H2,1-3H3,(H,32,35)(H,33,34)/b25-18-/t19-/m1/s1
InChIKeyOYVAGOJFFUUUNQ-ZZMKYJANSA-N
XLogP5.19
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 98131885) is 4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(CCNC(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)NC(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is OYVAGOJFFUUUNQ-ZZMKYJANSA-N. The full InChI is InChI=1S/C30H29ClN2O5/c1-19-23(17-22-6-4-5-7-26(22)38-19)18-25(33-29(34)21-9-11-24(31)12-10-21)30(35)32-15-14-20-8-13-27(36-2)28(16-20)37-3/h4-13,16-19H,14-15H2,1-3H3,(H,32,35)(H,33,34)/b25-18-/t19-/m1/s1.
What are the key properties of 4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide?
4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 533.02 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 98131885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).