(E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide

C24H18ClNO3 — CID 23472032

IUPAC(E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide
SMILESCc1cc2oc3cc(NC(=O)/C=C/c4ccccc4Cl)ccc3c(=O)c2cc1C
InChIInChI=1S/C24H18ClNO3/c1-14-11-19-21(12-15(14)2)29-22-13-17(8-9-18(22)24(19)28)26-23(27)10-7-16-5-3-4-6-20(16)25/h3-13H,1-2H3,(H,26,27)/b10-7+
InChIKeyYNSJKICYSBVASZ-JXMROGBWSA-N
MW403.87 g/mol
LogP5.87
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide (PubChem CID 23472032) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide
PubChem CID23472032
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Name(E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide
SMILESCc1cc2oc3cc(NC(=O)/C=C/c4ccccc4Cl)ccc3c(=O)c2cc1C
InChIInChI=1S/C24H18ClNO3/c1-14-11-19-21(12-15(14)2)29-22-13-17(8-9-18(22)24(19)28)26-23(27)10-7-16-5-3-4-6-20(16)25/h3-13H,1-2H3,(H,26,27)/b10-7+
InChIKeyYNSJKICYSBVASZ-JXMROGBWSA-N
XLogP5.87
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methylphenyl]prop-2-enamide
CID 6234801
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide
CID 23471985
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
(E)-3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 895562
3-(2-chlorophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 966103
3-(2-chlorophenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 692605
4-chloro-N-(7-chloro-6-methyl-9-oxoxanthen-3-yl)benzamide
CID 23471848
(E)-3-(2-chlorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 692554
(E)-N-(3-chloro-4-methylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 6239949
(Z)-N-(3-chloro-4-methylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 92949912
(E)-3-(3,4-dimethoxyphenyl)-N-(5,6-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide
CID 23471833

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide (CID 23472032) is (E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide is Cc1cc2oc3cc(NC(=O)/C=C/c4ccccc4Cl)ccc3c(=O)c2cc1C.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide?
The InChIKey is YNSJKICYSBVASZ-JXMROGBWSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-14-11-19-21(12-15(14)2)29-22-13-17(8-9-18(22)24(19)28)26-23(27)10-7-16-5-3-4-6-20(16)25/h3-13H,1-2H3,(H,26,27)/b10-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide has a molecular weight of 403.87 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(6,7-dimethyl-9-oxoxanthen-3-yl)prop-2-enamide is sourced from PubChem (CID 23472032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).