2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid

C26H25NO3 — CID 6440733

IUPAC2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid
SMILESO=C(CCC[C@@H]1C[C@H]1/C=C/c1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C26H25NO3/c28-25(27-24-10-4-3-9-23(24)26(29)30)11-5-8-21-17-22(21)15-13-18-12-14-19-6-1-2-7-20(19)16-18/h1-4,6-7,9-10,12-16,21-22H,5,8,11,17H2,(H,27,28)(H,29,30)/b15-13+/t21-,22-/m1/s1
InChIKeyKEGLTDUHFVFWLS-YYLXTKAJSA-N
MW399.49 g/mol
LogP6.00
Rot. Bonds8

About 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid

2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid (PubChem CID 6440733) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid
PubChem CID6440733
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid
SMILESO=C(CCC[C@@H]1C[C@H]1/C=C/c1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C26H25NO3/c28-25(27-24-10-4-3-9-23(24)26(29)30)11-5-8-21-17-22(21)15-13-18-12-14-19-6-1-2-7-20(19)16-18/h1-4,6-7,9-10,12-16,21-22H,5,8,11,17H2,(H,27,28)(H,29,30)/b15-13+/t21-,22-/m1/s1
InChIKeyKEGLTDUHFVFWLS-YYLXTKAJSA-N
XLogP6.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid with MolForge

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Related Compounds

2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid
CID 139665917
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
CID 11552978
2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid
CID 139665889
2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146171757
2-(5-chloropentanoylamino)benzoic acid
CID 61251047
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
2-(hexacosanoylamino)benzoic acid
CID 123304158
3-(4-naphthalen-2-ylbutanoylamino)pyridine-4-carboxylic acid
CID 71767585
5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146175455
1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447
3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid
CID 108766557
2-(octadec-9-enoylamino)benzoic acid
CID 54292093

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid?
The IUPAC name of 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid (CID 6440733) is 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid.
What is the SMILES notation for 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid?
The canonical SMILES for 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid is O=C(CCC[C@@H]1C[C@H]1/C=C/c1ccc2ccccc2c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid?
The InChIKey is KEGLTDUHFVFWLS-YYLXTKAJSA-N. The full InChI is InChI=1S/C26H25NO3/c28-25(27-24-10-4-3-9-23(24)26(29)30)11-5-8-21-17-22(21)15-13-18-12-14-19-6-1-2-7-20(19)16-18/h1-4,6-7,9-10,12-16,21-22H,5,8,11,17H2,(H,27,28)(H,29,30)/b15-13+/t21-,22-/m1/s1.
What are the key properties of 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid?
2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid has a molecular weight of 399.49 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid is sourced from PubChem (CID 6440733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).