[1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate

C29H24ClNO5 — CID 89447842

IUPAC[1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate
SMILESC[C@@H](OC(=O)Nc1occc1-c1ccc(-c2ccc(C3(OC=O)CC3)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C29H24ClNO5/c1-19(24-4-2-3-5-26(24)30)36-28(33)31-27-25(14-17-34-27)22-8-6-20(7-9-22)21-10-12-23(13-11-21)29(15-16-29)35-18-32/h2-14,17-19H,15-16H2,1H3,(H,31,33)/t19-/m1/s1
InChIKeyXTPXKQVVQCKUNX-LJQANCHMSA-N
MW501.97 g/mol
LogP7.74
Rot. Bonds8

About [1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate

[1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate (PubChem CID 89447842) has the molecular formula C29H24ClNO5 and a molecular weight of 501.97 g/mol. Its IUPAC name is [1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate
PubChem CID89447842
Molecular FormulaC29H24ClNO5
Molecular Weight501.97 g/mol
Exact Mass501.13
IUPAC Name[1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate
SMILESC[C@@H](OC(=O)Nc1occc1-c1ccc(-c2ccc(C3(OC=O)CC3)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C29H24ClNO5/c1-19(24-4-2-3-5-26(24)30)36-28(33)31-27-25(14-17-34-27)22-8-6-20(7-9-22)21-10-12-23(13-11-21)29(15-16-29)35-18-32/h2-14,17-19H,15-16H2,1H3,(H,31,33)/t19-/m1/s1
InChIKeyXTPXKQVVQCKUNX-LJQANCHMSA-N
XLogP7.74
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate
CID 89447850
1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate
CID 155017251
disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide
CID 157228296
methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264731
4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid
CID 71266655
[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate
CID 89448806
1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane
CID 159705513
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate
CID 89447319
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-bromophenyl)-1-benzofuran-3-yl]carbamate
CID 71266369
ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 175015325
sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144533996
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057650

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate?
The IUPAC name of [1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate (CID 89447842) is [1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate.
What is the SMILES notation for [1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate?
The canonical SMILES for [1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate is C[C@@H](OC(=O)Nc1occc1-c1ccc(-c2ccc(C3(OC=O)CC3)cc2)cc1)c1ccccc1Cl.
What is the InChIKey of [1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate?
The InChIKey is XTPXKQVVQCKUNX-LJQANCHMSA-N. The full InChI is InChI=1S/C29H24ClNO5/c1-19(24-4-2-3-5-26(24)30)36-28(33)31-27-25(14-17-34-27)22-8-6-20(7-9-22)21-10-12-23(13-11-21)29(15-16-29)35-18-32/h2-14,17-19H,15-16H2,1H3,(H,31,33)/t19-/m1/s1.
What are the key properties of [1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate?
[1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate has a molecular weight of 501.97 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate is sourced from PubChem (CID 89447842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).