4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol

C36H28Cl2F2N2O4 — CID 157165565

IUPAC4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol
SMILESO=CC1=C(Cl)CC(c2ccc(OCc3ccccc3)cc2F)=N1.OCC1=C(Cl)CC(c2ccc(OCc3ccccc3)cc2F)=N1
InChIInChI=1S/C18H15ClFNO2.C18H13ClFNO2/c2*19-15-9-17(21-18(15)10-22)14-7-6-13(8-16(14)20)23-11-12-4-2-1-3-5-12/h1-8,22H,9-11H2;1-8,10H,9,11H2
InChIKeyAMWFNRWOLZGQAC-UHFFFAOYSA-N
MW661.53 g/mol
LogP8.29
Rot. Bonds10

About 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol

4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol (PubChem CID 157165565) has the molecular formula C36H28Cl2F2N2O4 and a molecular weight of 661.53 g/mol. Its IUPAC name is 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol.

Molecular Properties

Compound Name4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol
PubChem CID157165565
Molecular FormulaC36H28Cl2F2N2O4
Molecular Weight661.53 g/mol
Exact Mass660.14
IUPAC Name4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol
SMILESO=CC1=C(Cl)CC(c2ccc(OCc3ccccc3)cc2F)=N1.OCC1=C(Cl)CC(c2ccc(OCc3ccccc3)cc2F)=N1
InChIInChI=1S/C18H15ClFNO2.C18H13ClFNO2/c2*19-15-9-17(21-18(15)10-22)14-7-6-13(8-16(14)20)23-11-12-4-2-1-3-5-12/h1-8,22H,9-11H2;1-8,10H,9,11H2
InChIKeyAMWFNRWOLZGQAC-UHFFFAOYSA-N
XLogP8.29
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.53
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897
3-fluoro-4-(4-phenylmethoxyphenyl)phenol
CID 53219756
2-phenyl-5-phenylmethoxyphenol
CID 123808909
2-fluoro-4-[(3-methylphenyl)methoxy]-1-phenylbenzene
CID 3743776
1-bromo-2-fluoro-4-[2-fluoro-4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]benzene
CID 54361131
N-[5-(2-fluoro-4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide
CID 139330598
2-bromo-4-phenylmethoxybenzaldehyde
CID 11173819
2-fluoro-1-nitroso-4-phenylmethoxybenzene
CID 123801524
2-[4-(difluoromethyl)phenyl]-5-phenylmethoxybenzaldehyde
CID 172651354
N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline
CID 10807218
(4-chloro-7-phenylmethoxyquinolin-3-yl)methanol
CID 169092914
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol?
The IUPAC name of 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol (CID 157165565) is 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol.
What is the SMILES notation for 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol?
The canonical SMILES for 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol is O=CC1=C(Cl)CC(c2ccc(OCc3ccccc3)cc2F)=N1.OCC1=C(Cl)CC(c2ccc(OCc3ccccc3)cc2F)=N1.
What is the InChIKey of 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol?
The InChIKey is AMWFNRWOLZGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2.C18H13ClFNO2/c2*19-15-9-17(21-18(15)10-22)14-7-6-13(8-16(14)20)23-11-12-4-2-1-3-5-12/h1-8,22H,9-11H2;1-8,10H,9,11H2.
What are the key properties of 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol?
4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol has a molecular weight of 661.53 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrole-5-carbaldehyde;[4-chloro-2-(2-fluoro-4-phenylmethoxyphenyl)-3H-pyrrol-5-yl]methanol is sourced from PubChem (CID 157165565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).