trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C28H27NO5 — CID 11983467

IUPACtrans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C28H27NO5/c1-2-34-23-16-12-21(13-17-23)27(31)29-22-14-10-19(11-15-22)18-6-8-20(9-7-18)26(30)24-4-3-5-25(24)28(32)33/h6-17,24-25H,2-5H2,1H3,(H,29,31)(H,32,33)/t24-,25-/m1/s1
InChIKeyQZLVBVYNJFIAAI-JWQCQUIFSA-N
MW457.53 g/mol
LogP5.69
Rot. Bonds8

About trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 11983467) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID11983467
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Nametrans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C28H27NO5/c1-2-34-23-16-12-21(13-17-23)27(31)29-22-14-10-19(11-15-22)18-6-8-20(9-7-18)26(30)24-4-3-5-25(24)28(32)33/h6-17,24-25H,2-5H2,1H3,(H,29,31)(H,32,33)/t24-,25-/m1/s1
InChIKeyQZLVBVYNJFIAAI-JWQCQUIFSA-N
XLogP5.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyclopentyloxyphenyl)-4-ethoxybenzamide
CID 36565370
4-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 13388921
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
N-(4-ethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952680
N-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044668
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 42989954
N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8614526
N-(4-ethoxyphenyl)-4-[(2-hydroxyacetyl)amino]benzamide
CID 8006880
2-[4-[4-[(4-butylbenzoyl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid
CID 68964971
4-ethoxy-N-[4-[(3R)-piperidin-3-yl]phenyl]benzamide
CID 124566261
4-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 8930959

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 11983467) is trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is CCOc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is QZLVBVYNJFIAAI-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H27NO5/c1-2-34-23-16-12-21(13-17-23)27(31)29-22-14-10-19(11-15-22)18-6-8-20(9-7-18)26(30)24-4-3-5-25(24)28(32)33/h6-17,24-25H,2-5H2,1H3,(H,29,31)(H,32,33)/t24-,25-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11983467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).