2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide

C34H28Cl2N2O3 — CID 174324486

IUPAC2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
SMILESCN(C)C1C=c2c(O)cccc2=c2ccc3c(c21)CCCC=3C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1Cl
InChIInChI=1S/C34H28Cl2N2O3/c1-38(2)30-18-27-20(8-6-12-31(27)39)23-16-15-21-22(32(23)30)9-5-10-24(21)33(40)25-14-13-19(17-29(25)36)37-34(41)26-7-3-4-11-28(26)35/h3-4,6-8,11-18,30,39H,5,9-10H2,1-2H3,(H,37,41)
InChIKeyZAXIEKBHQNAFJX-UHFFFAOYSA-N
MW583.52 g/mol
LogP6.00
Rot. Bonds5

About 2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide

2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide (PubChem CID 174324486) has the molecular formula C34H28Cl2N2O3 and a molecular weight of 583.52 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
PubChem CID174324486
Molecular FormulaC34H28Cl2N2O3
Molecular Weight583.52 g/mol
Exact Mass582.15
IUPAC Name2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
SMILESCN(C)C1C=c2c(O)cccc2=c2ccc3c(c21)CCCC=3C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1Cl
InChIInChI=1S/C34H28Cl2N2O3/c1-38(2)30-18-27-20(8-6-12-31(27)39)23-16-15-21-22(32(23)30)9-5-10-24(21)33(40)25-14-13-19(17-29(25)36)37-34(41)26-7-3-4-11-28(26)35/h3-4,6-8,11-18,30,39H,5,9-10H2,1-2H3,(H,37,41)
InChIKeyZAXIEKBHQNAFJX-UHFFFAOYSA-N
XLogP6.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
CID 174410310
2-(dimethylamino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
CID 174298809
N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide
CID 174298810
2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide
CID 174293277
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate
CID 174294144
2-chloro-N-(3-chloro-4-hydroxyphenyl)benzamide
CID 5119935
2-chloro-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 8698586
2-chloro-N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]benzamide
CID 15428624
N-[3-[acetyl(methyl)amino]phenyl]-2-chlorobenzamide
CID 46761791
N-(3-acetamidophenyl)-2-chlorobenzamide
CID 792012
N-(3-acetyl-4-chlorophenyl)-2-chlorobenzamide
CID 22888926
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide
CID 19608246

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide (CID 174324486) is 2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide is CN(C)C1C=c2c(O)cccc2=c2ccc3c(c21)CCCC=3C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1Cl.
What is the InChIKey of 2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide?
The InChIKey is ZAXIEKBHQNAFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N2O3/c1-38(2)30-18-27-20(8-6-12-31(27)39)23-16-15-21-22(32(23)30)9-5-10-24(21)33(40)25-14-13-19(17-29(25)36)37-34(41)26-7-3-4-11-28(26)35/h3-4,6-8,11-18,30,39H,5,9-10H2,1-2H3,(H,37,41).
What are the key properties of 2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide?
2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide has a molecular weight of 583.52 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 174324486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).