4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid

C30H41NO3 — CID 67551508

IUPAC4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
SMILESCCCCCCOc1cc2c(cc1N(CC)c1ccc(C(=O)O)cc1)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C30H41NO3/c1-7-9-10-11-18-34-28-20-26-25(24(21(3)4)16-17-30(26,5)6)19-27(28)31(8-2)23-14-12-22(13-15-23)29(32)33/h12-16,19-21H,7-11,17-18H2,1-6H3,(H,32,33)
InChIKeyCKRSUGZWHFBXPS-UHFFFAOYSA-N
MW463.66 g/mol
LogP8.22
Rot. Bonds11

About 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid

4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid (PubChem CID 67551508) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
PubChem CID67551508
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
SMILESCCCCCCOc1cc2c(cc1N(CC)c1ccc(C(=O)O)cc1)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C30H41NO3/c1-7-9-10-11-18-34-28-20-26-25(24(21(3)4)16-17-30(26,5)6)19-27(28)31(8-2)23-14-12-22(13-15-23)29(32)33/h12-16,19-21H,7-11,17-18H2,1-6H3,(H,32,33)
InChIKeyCKRSUGZWHFBXPS-UHFFFAOYSA-N
XLogP8.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene
CID 22218311
4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid
CID 22218306
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
CID 91473877
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
CID 139786105
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-octadecoxyterephthalic acid
CID 142668937
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid?
The IUPAC name of 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid (CID 67551508) is 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid is CCCCCCOc1cc2c(cc1N(CC)c1ccc(C(=O)O)cc1)C(C(C)C)=CCC2(C)C.
What is the InChIKey of 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid?
The InChIKey is CKRSUGZWHFBXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO3/c1-7-9-10-11-18-34-28-20-26-25(24(21(3)4)16-17-30(26,5)6)19-27(28)31(8-2)23-14-12-22(13-15-23)29(32)33/h12-16,19-21H,7-11,17-18H2,1-6H3,(H,32,33).
What are the key properties of 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid?
4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid has a molecular weight of 463.66 g/mol, XLogP of 8.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid is sourced from PubChem (CID 67551508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).