N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C30H25ClN4O4 — CID 129031823

IUPACN-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(OC(C)C)c4)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C30H25ClN4O4/c1-4-29(36)33-20-7-5-8-21(15-20)34-26-13-14-32-18-27(26)35(30(34)37)22-11-12-28(25(31)16-22)39-24-10-6-9-23(17-24)38-19(2)3/h4-19H,1H2,2-3H3,(H,33,36)
InChIKeyAPWJXBOKVSSLMR-UHFFFAOYSA-N
MW541.01 g/mol
LogP6.53
Rot. Bonds8

About N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129031823) has the molecular formula C30H25ClN4O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID129031823
Molecular FormulaC30H25ClN4O4
Molecular Weight541.01 g/mol
Exact Mass540.16
IUPAC NameN-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(OC(C)C)c4)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C30H25ClN4O4/c1-4-29(36)33-20-7-5-8-21(15-20)34-26-13-14-32-18-27(26)35(30(34)37)22-11-12-28(25(31)16-22)39-24-10-6-9-23(17-24)38-19(2)3/h4-19H,1H2,2-3H3,(H,33,36)
InChIKeyAPWJXBOKVSSLMR-UHFFFAOYSA-N
XLogP6.53
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129031823) is N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(OC(C)C)c4)c(Cl)c3)c3cnccc32)c1.
What is the InChIKey of N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is APWJXBOKVSSLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O4/c1-4-29(36)33-20-7-5-8-21(15-20)34-26-13-14-32-18-27(26)35(30(34)37)22-11-12-28(25(31)16-22)39-24-10-6-9-23(17-24)38-19(2)3/h4-19H,1H2,2-3H3,(H,33,36).
What are the key properties of N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 541.01 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-chloro-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129031823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).