5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide

C42H52N2O6 — CID 101351649

IUPAC5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide
SMILESC#Cc1ccc(OCCCCCCCC)c(C(=O)Nc2cc(NC(=O)c3cc(C#C)ccc3OCCCCCCCC)c(OC)cc2OC)c1
InChIInChI=1S/C42H52N2O6/c1-7-11-13-15-17-19-25-49-37-23-21-31(9-3)27-33(37)41(45)43-35-29-36(40(48-6)30-39(35)47-5)44-42(46)34-28-32(10-4)22-24-38(34)50-26-20-18-16-14-12-8-2/h3-4,21-24,27-30H,7-8,11-20,25-26H2,1-2,5-6H3,(H,43,45)(H,44,46)
InChIKeyLLONEHZLEMVKTE-UHFFFAOYSA-N
MW680.89 g/mol
LogP9.65
Rot. Bonds22

About 5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide

5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide (PubChem CID 101351649) has the molecular formula C42H52N2O6 and a molecular weight of 680.89 g/mol. Its IUPAC name is 5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide.

Molecular Properties

Compound Name5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide
PubChem CID101351649
Molecular FormulaC42H52N2O6
Molecular Weight680.89 g/mol
Exact Mass680.38
IUPAC Name5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide
SMILESC#Cc1ccc(OCCCCCCCC)c(C(=O)Nc2cc(NC(=O)c3cc(C#C)ccc3OCCCCCCCC)c(OC)cc2OC)c1
InChIInChI=1S/C42H52N2O6/c1-7-11-13-15-17-19-25-49-37-23-21-31(9-3)27-33(37)41(45)43-35-29-36(40(48-6)30-39(35)47-5)44-42(46)34-28-32(10-4)22-24-38(34)50-26-20-18-16-14-12-8-2/h3-4,21-24,27-30H,7-8,11-20,25-26H2,1-2,5-6H3,(H,43,45)(H,44,46)
InChIKeyLLONEHZLEMVKTE-UHFFFAOYSA-N
XLogP9.65
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide
CID 102030458
4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924
N-[2-(cyclopropylmethoxy)phenyl]-5-ethynyl-2-methoxybenzamide
CID 167979431
5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide
CID 11498926
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555
5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343605
3-[(4-decoxybenzoyl)amino]-4-methoxy-N-pentylbenzamide
CID 19813861
N-methyl-2-[(2-pentoxybenzoyl)amino]benzamide
CID 17354032
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-fluorobenzamide
CID 35363899

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide?
The IUPAC name of 5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide (CID 101351649) is 5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide.
What is the SMILES notation for 5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide?
The canonical SMILES for 5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide is C#Cc1ccc(OCCCCCCCC)c(C(=O)Nc2cc(NC(=O)c3cc(C#C)ccc3OCCCCCCCC)c(OC)cc2OC)c1.
What is the InChIKey of 5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide?
The InChIKey is LLONEHZLEMVKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O6/c1-7-11-13-15-17-19-25-49-37-23-21-31(9-3)27-33(37)41(45)43-35-29-36(40(48-6)30-39(35)47-5)44-42(46)34-28-32(10-4)22-24-38(34)50-26-20-18-16-14-12-8-2/h3-4,21-24,27-30H,7-8,11-20,25-26H2,1-2,5-6H3,(H,43,45)(H,44,46).
What are the key properties of 5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide?
5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide has a molecular weight of 680.89 g/mol, XLogP of 9.65, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide is sourced from PubChem (CID 101351649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).