1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid

C31H27ClN2O7 — CID 71265159

IUPAC1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCCO3)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C31H27ClN2O7/c1-17-25(33-30(37)40-18(2)21-5-3-4-6-24(21)32)26(41-34-17)23-12-11-22(27-28(23)39-16-15-38-27)19-7-9-20(10-8-19)31(13-14-31)29(35)36/h3-12,18H,13-16H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyPXUZNXLNLCBWRV-UHFFFAOYSA-N
MW575.02 g/mol
LogP7.17
Rot. Bonds7

About 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265159) has the molecular formula C31H27ClN2O7 and a molecular weight of 575.02 g/mol. Its IUPAC name is 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71265159
Molecular FormulaC31H27ClN2O7
Molecular Weight575.02 g/mol
Exact Mass574.15
IUPAC Name1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCCO3)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C31H27ClN2O7/c1-17-25(33-30(37)40-18(2)21-5-3-4-6-24(21)32)26(41-34-17)23-12-11-22(27-28(23)39-16-15-38-27)19-7-9-20(10-8-19)31(13-14-31)29(35)36/h3-12,18H,13-16H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyPXUZNXLNLCBWRV-UHFFFAOYSA-N
XLogP7.17
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.02
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid (CID 71265159) is 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCCO3)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PXUZNXLNLCBWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O7/c1-17-25(33-30(37)40-18(2)21-5-3-4-6-24(21)32)26(41-34-17)23-12-11-22(27-28(23)39-16-15-38-27)19-7-9-20(10-8-19)31(13-14-31)29(35)36/h3-12,18H,13-16H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 575.02 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).