5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C31H35NO5 — CID 118040726

IUPAC5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)CCCCN(CCc1ccccc1OCc1ccccc1)C1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C31H35NO5/c33-30(34)15-6-7-19-32(28-13-8-12-25-21-26(31(35)36)16-17-27(25)28)20-18-24-11-4-5-14-29(24)37-22-23-9-2-1-3-10-23/h1-5,9-11,14,16-17,21,28H,6-8,12-13,15,18-20,22H2,(H,33,34)(H,35,36)
InChIKeyOJTMEHGHLYQKGJ-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.14
Rot. Bonds13

About 5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 118040726) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is 5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID118040726
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Name5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)CCCCN(CCc1ccccc1OCc1ccccc1)C1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C31H35NO5/c33-30(34)15-6-7-19-32(28-13-8-12-25-21-26(31(35)36)16-17-27(25)28)20-18-24-11-4-5-14-29(24)37-22-23-9-2-1-3-10-23/h1-5,9-11,14,16-17,21,28H,6-8,12-13,15,18-20,22H2,(H,33,34)(H,35,36)
InChIKeyOJTMEHGHLYQKGJ-UHFFFAOYSA-N
XLogP6.14
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.14
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

5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040485
5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040739
1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 142722832
methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118040437
methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate
CID 118040582
methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate
CID 118040722
ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118179072
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
CID 73058305
ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate
CID 90024122
4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546295

Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 118040726) is 5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is O=C(O)CCCCN(CCc1ccccc1OCc1ccccc1)C1CCCc2cc(C(=O)O)ccc21.
What is the InChIKey of 5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is OJTMEHGHLYQKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5/c33-30(34)15-6-7-19-32(28-13-8-12-25-21-26(31(35)36)16-17-27(25)28)20-18-24-11-4-5-14-29(24)37-22-23-9-2-1-3-10-23/h1-5,9-11,14,16-17,21,28H,6-8,12-13,15,18-20,22H2,(H,33,34)(H,35,36).
What are the key properties of 5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 501.62 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 118040726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).