1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate

C33H29ClN2O4 — CID 123656856

IUPAC1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate
SMILESCOCC1(c2ccc(-c3ccc(-c4oc5cnccc5c4NC(=O)OC(C)c4ccccc4Cl)cc3)cc2)CC1
InChIInChI=1S/C33H29ClN2O4/c1-21(26-5-3-4-6-28(26)34)39-32(37)36-30-27-15-18-35-19-29(27)40-31(30)24-9-7-22(8-10-24)23-11-13-25(14-12-23)33(16-17-33)20-38-2/h3-15,18-19,21H,16-17,20H2,1-2H3,(H,36,37)
InChIKeyPBNPYCUEMGHGJD-UHFFFAOYSA-N
MW553.06 g/mol
LogP8.80
Rot. Bonds8

About 1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate

1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate (PubChem CID 123656856) has the molecular formula C33H29ClN2O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate
PubChem CID123656856
Molecular FormulaC33H29ClN2O4
Molecular Weight553.06 g/mol
Exact Mass552.18
IUPAC Name1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate
SMILESCOCC1(c2ccc(-c3ccc(-c4oc5cnccc5c4NC(=O)OC(C)c4ccccc4Cl)cc3)cc2)CC1
InChIInChI=1S/C33H29ClN2O4/c1-21(26-5-3-4-6-28(26)34)39-32(37)36-30-27-15-18-35-19-29(27)40-31(30)24-9-7-22(8-10-24)23-11-13-25(14-12-23)33(16-17-33)20-38-2/h3-15,18-19,21H,16-17,20H2,1-2H3,(H,36,37)
InChIKeyPBNPYCUEMGHGJD-UHFFFAOYSA-N
XLogP8.80
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate (CID 123656856) is 1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate is COCC1(c2ccc(-c3ccc(-c4oc5cnccc5c4NC(=O)OC(C)c4ccccc4Cl)cc3)cc2)CC1.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate?
The InChIKey is PBNPYCUEMGHGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O4/c1-21(26-5-3-4-6-28(26)34)39-32(37)36-30-27-15-18-35-19-29(27)40-31(30)24-9-7-22(8-10-24)23-11-13-25(14-12-23)33(16-17-33)20-38-2/h3-15,18-19,21H,16-17,20H2,1-2H3,(H,36,37).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate has a molecular weight of 553.06 g/mol, XLogP of 8.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 123656856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).