[1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate

C30H27NO4 — CID 89447850

IUPAC[1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate
SMILESC[C@@H](OC(=O)NC1=C(c2ccc(-c3ccc(C4(OC=O)CC4)cc3)cc2)C=CC1)c1ccccc1
InChIInChI=1S/C30H27NO4/c1-21(22-6-3-2-4-7-22)35-29(33)31-28-9-5-8-27(28)25-12-10-23(11-13-25)24-14-16-26(17-15-24)30(18-19-30)34-20-32/h2-8,10-17,20-21H,9,18-19H2,1H3,(H,31,33)/t21-/m1/s1
InChIKeyMHPJNJOOBVQDDS-OAQYLSRUSA-N
MW465.55 g/mol
LogP6.67
Rot. Bonds8

About [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate

[1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate (PubChem CID 89447850) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate
PubChem CID89447850
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name[1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate
SMILESC[C@@H](OC(=O)NC1=C(c2ccc(-c3ccc(C4(OC=O)CC4)cc3)cc2)C=CC1)c1ccccc1
InChIInChI=1S/C30H27NO4/c1-21(22-6-3-2-4-7-22)35-29(33)31-28-9-5-8-27(28)25-12-10-23(11-13-25)24-14-16-26(17-15-24)30(18-19-30)34-20-32/h2-8,10-17,20-21H,9,18-19H2,1H3,(H,31,33)/t21-/m1/s1
InChIKeyMHPJNJOOBVQDDS-OAQYLSRUSA-N
XLogP6.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate with MolForge

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Related Compounds

[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate
CID 89448806
[1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate
CID 89447842
1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265614
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89449096
1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266635
[1-[6-[2-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]ethynyl]naphthalen-2-yl]cyclopropyl] formate;1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 159442292
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266217
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
[(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 89449266
1-[4-[4-[3-ethyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66660644

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate?
The IUPAC name of [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate (CID 89447850) is [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate.
What is the SMILES notation for [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate?
The canonical SMILES for [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate is C[C@@H](OC(=O)NC1=C(c2ccc(-c3ccc(C4(OC=O)CC4)cc3)cc2)C=CC1)c1ccccc1.
What is the InChIKey of [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate?
The InChIKey is MHPJNJOOBVQDDS-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H27NO4/c1-21(22-6-3-2-4-7-22)35-29(33)31-28-9-5-8-27(28)25-12-10-23(11-13-25)24-14-16-26(17-15-24)30(18-19-30)34-20-32/h2-8,10-17,20-21H,9,18-19H2,1H3,(H,31,33)/t21-/m1/s1.
What are the key properties of [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate?
[1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate has a molecular weight of 465.55 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate is sourced from PubChem (CID 89447850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).