4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid

C25H23NO5 — CID 7474192

IUPAC4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid
SMILESO=C(CCc1ccccc1)C[C@@H](Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H23NO5/c27-21(12-6-17-4-2-1-3-5-17)15-22(19-9-13-23-24(14-19)31-16-30-23)26-20-10-7-18(8-11-20)25(28)29/h1-5,7-11,13-14,22,26H,6,12,15-16H2,(H,28,29)/t22-/m1/s1
InChIKeyCIHWHTVOZJVDHT-JOCHJYFZSA-N
MW417.46 g/mol
LogP4.86
Rot. Bonds9

About 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid

4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid (PubChem CID 7474192) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid
PubChem CID7474192
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid
SMILESO=C(CCc1ccccc1)C[C@@H](Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H23NO5/c27-21(12-6-17-4-2-1-3-5-17)15-22(19-9-13-23-24(14-19)31-16-30-23)26-20-10-7-18(8-11-20)25(28)29/h1-5,7-11,13-14,22,26H,6,12,15-16H2,(H,28,29)/t22-/m1/s1
InChIKeyCIHWHTVOZJVDHT-JOCHJYFZSA-N
XLogP4.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide
CID 46872529
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
CID 17138882
(3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
CID 40823339
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 42457175
4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 46239628
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046992
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
CID 60992329

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid?
The IUPAC name of 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid (CID 7474192) is 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid is O=C(CCc1ccccc1)C[C@@H](Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid?
The InChIKey is CIHWHTVOZJVDHT-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23NO5/c27-21(12-6-17-4-2-1-3-5-17)15-22(19-9-13-23-24(14-19)31-16-30-23)26-20-10-7-18(8-11-20)25(28)29/h1-5,7-11,13-14,22,26H,6,12,15-16H2,(H,28,29)/t22-/m1/s1.
What are the key properties of 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid?
4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid has a molecular weight of 417.46 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid is sourced from PubChem (CID 7474192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).