N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C27H22ClNO3 — CID 4689219

IUPACN-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=CC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1
InChIInChI=1S/C27H22ClNO3/c1-17(2)19-10-7-18(8-11-19)9-14-26(30)29-21-12-13-22(24(28)16-21)23-15-20-5-3-4-6-25(20)32-27(23)31/h3-17H,1-2H3,(H,29,30)
InChIKeyRCXKVVKQXDYLEN-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.89
Rot. Bonds5

About N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 4689219) has the molecular formula C27H22ClNO3 and a molecular weight of 443.93 g/mol. Its IUPAC name is N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID4689219
Molecular FormulaC27H22ClNO3
Molecular Weight443.93 g/mol
Exact Mass443.13
IUPAC NameN-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=CC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1
InChIInChI=1S/C27H22ClNO3/c1-17(2)19-10-7-18(8-11-19)9-14-26(30)29-21-12-13-22(24(28)16-21)23-15-20-5-3-4-6-25(20)32-27(23)31/h3-17H,1-2H3,(H,29,30)
InChIKeyRCXKVVKQXDYLEN-UHFFFAOYSA-N
XLogP6.89
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17115785
(E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide
CID 17111521
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide
CID 4562851
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3915161
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3356833
(E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6045400
(E)-N-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1121350
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3933108
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 3440474
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(4-methylphenyl)-N-(2-oxochromen-3-yl)prop-2-enamide
CID 6057611

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 4689219) is N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(C=CC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is RCXKVVKQXDYLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO3/c1-17(2)19-10-7-18(8-11-19)9-14-26(30)29-21-12-13-22(24(28)16-21)23-15-20-5-3-4-6-25(20)32-27(23)31/h3-17H,1-2H3,(H,29,30).
What are the key properties of N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 443.93 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 4689219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).