4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide

C42H52N2O4 — CID 4951178

IUPAC4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OCCCCCCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C42H52N2O4/c1-5-7-9-11-13-27-47-37-21-15-33(16-22-37)41(45)43-39-25-19-35(29-31(39)3)36-20-26-40(32(4)30-36)44-42(46)34-17-23-38(24-18-34)48-28-14-12-10-8-6-2/h15-26,29-30H,5-14,27-28H2,1-4H3,(H,43,45)(H,44,46)
InChIKeyKFWXQIZTDMZOTM-UHFFFAOYSA-N
MW648.89 g/mol
LogP11.17
Rot. Bonds19

About 4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide

4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide (PubChem CID 4951178) has the molecular formula C42H52N2O4 and a molecular weight of 648.89 g/mol. Its IUPAC name is 4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
PubChem CID4951178
Molecular FormulaC42H52N2O4
Molecular Weight648.89 g/mol
Exact Mass648.39
IUPAC Name4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OCCCCCCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C42H52N2O4/c1-5-7-9-11-13-27-47-37-21-15-33(16-22-37)41(45)43-39-25-19-35(29-31(39)3)36-20-26-40(32(4)30-36)44-42(46)34-17-23-38(24-18-34)48-28-14-12-10-8-6-2/h15-26,29-30H,5-14,27-28H2,1-4H3,(H,43,45)(H,44,46)
InChIKeyKFWXQIZTDMZOTM-UHFFFAOYSA-N
XLogP11.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4190773
4-hexoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 19170785
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
4-pentoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 4935004
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
4-butoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3890519
N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide
CID 101164201
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide?
The IUPAC name of 4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide (CID 4951178) is 4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide is CCCCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OCCCCCCC)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of 4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide?
The InChIKey is KFWXQIZTDMZOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O4/c1-5-7-9-11-13-27-47-37-21-15-33(16-22-37)41(45)43-39-25-19-35(29-31(39)3)36-20-26-40(32(4)30-36)44-42(46)34-17-23-38(24-18-34)48-28-14-12-10-8-6-2/h15-26,29-30H,5-14,27-28H2,1-4H3,(H,43,45)(H,44,46).
What are the key properties of 4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide?
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide has a molecular weight of 648.89 g/mol, XLogP of 11.17, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide is sourced from PubChem (CID 4951178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).