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

C35H31ClN2O2 — CID 174410310

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

2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide (PubChem CID 174410310) has the molecular formula C35H31ClN2O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
• PubChem CID: 174410310
• Molecular Formula: C35H31ClN2O2
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
• SMILES: Cc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)C1=c2ccc3c(c2CCC1)C(N(C)C)C=c1ccccc1=3
• InChI: InChI=1S/C35H31ClN2O2/c1-21-19-23(37-35(40)30-11-6-7-14-31(30)36)15-16-24(21)34(39)29-13-8-12-27-26(29)17-18-28-25-10-5-4-9-22(25)20-32(33(27)28)38(2)3/h4-7,9-11,14-20,32H,8,12-13H2,1-3H3,(H,37,40)
• InChIKey: MDFWNVAFGBKWOF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide?

The IUPAC name of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide (CID 174410310) is 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide?

The canonical SMILES for 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide is Cc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)C1=c2ccc3c(c2CCC1)C(N(C)C)C=c1ccccc1=3.

What is the InChIKey of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide?

The InChIKey is MDFWNVAFGBKWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O2/c1-21-19-23(37-35(40)30-11-6-7-14-31(30)36)15-16-24(21)34(39)29-13-8-12-27-26(29)17-18-28-25-10-5-4-9-22(25)20-32(33(27)28)38(2)3/h4-7,9-11,14-20,32H,8,12-13H2,1-3H3,(H,37,40).

What are the key properties of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide?

2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide has a molecular weight of 547.10 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide is sourced from PubChem (CID 174410310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).