4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid

C31H35NO5 — CID 14695048

IUPAC4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid
SMILESCC(C)Cc1ccc(COc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)c3c2CCC3)cc1
InChIInChI=1S/C31H35NO5/c1-21(2)19-22-12-14-23(15-13-22)20-37-28-17-16-26(24-7-5-8-25(24)28)31(35)32-27-9-3-4-10-29(27)36-18-6-11-30(33)34/h3-4,9-10,12-17,21H,5-8,11,18-20H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyWVWGTVATKZCDTD-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.45
Rot. Bonds12

About 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid

4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid (PubChem CID 14695048) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid
PubChem CID14695048
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Name4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid
SMILESCC(C)Cc1ccc(COc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)c3c2CCC3)cc1
InChIInChI=1S/C31H35NO5/c1-21(2)19-22-12-14-23(15-13-22)20-37-28-17-16-26(24-7-5-8-25(24)28)31(35)32-27-9-3-4-10-29(27)36-18-6-11-30(33)34/h3-4,9-10,12-17,21H,5-8,11,18-20H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyWVWGTVATKZCDTD-UHFFFAOYSA-N
XLogP6.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14620450
4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid
CID 23045896
4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14695014
4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid
CID 139921614
4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid
CID 139610124
4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 23045919
4-[2-[3-[4-(2-ethylbutyl)phenyl]but-2-enoylamino]phenoxy]butanoic acid
CID 72732178
4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 14476004
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
CID 139610059
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
4-[2-(tert-butylcarbamoylamino)phenoxy]butanoic acid
CID 89492843

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid (CID 14695048) is 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid is CC(C)Cc1ccc(COc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)c3c2CCC3)cc1.
What is the InChIKey of 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid?
The InChIKey is WVWGTVATKZCDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5/c1-21(2)19-22-12-14-23(15-13-22)20-37-28-17-16-26(24-7-5-8-25(24)28)31(35)32-27-9-3-4-10-29(27)36-18-6-11-30(33)34/h3-4,9-10,12-17,21H,5-8,11,18-20H2,1-2H3,(H,32,35)(H,33,34).
What are the key properties of 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid?
4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid has a molecular weight of 501.62 g/mol, XLogP of 6.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 14695048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).