2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde

C27H29ClFNO4 — CID 172604108

IUPAC2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde
SMILESCOCCOc1ccc(C=O)c(-c2cc(C(O)(CNC(C)C)c3ccccc3)ccc2Cl)c1F
InChIInChI=1S/C27H29ClFNO4/c1-18(2)30-17-27(32,20-7-5-4-6-8-20)21-10-11-23(28)22(15-21)25-19(16-31)9-12-24(26(25)29)34-14-13-33-3/h4-12,15-16,18,30,32H,13-14,17H2,1-3H3
InChIKeyIATJLESMJOPITQ-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.22
Rot. Bonds11

About 2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde

2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde (PubChem CID 172604108) has the molecular formula C27H29ClFNO4 and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde.

Molecular Properties

Compound Name2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde
PubChem CID172604108
Molecular FormulaC27H29ClFNO4
Molecular Weight485.98 g/mol
Exact Mass485.18
IUPAC Name2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde
SMILESCOCCOc1ccc(C=O)c(-c2cc(C(O)(CNC(C)C)c3ccccc3)ccc2Cl)c1F
InChIInChI=1S/C27H29ClFNO4/c1-18(2)30-17-27(32,20-7-5-4-6-8-20)21-10-11-23(28)22(15-21)25-19(16-31)9-12-24(26(25)29)34-14-13-33-3/h4-12,15-16,18,30,32H,13-14,17H2,1-3H3
InChIKeyIATJLESMJOPITQ-UHFFFAOYSA-N
XLogP5.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane
CID 172604754
2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 172605040
5-fluoro-2-(2-hydroxy-2-phenylpropoxy)benzaldehyde
CID 107697932
2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172604925
4-(2-methoxyethoxy)anthracene-1-carbaldehyde
CID 19738626
N'-benzoyl-5-bromo-2-(2-methoxyethoxy)benzohydrazide
CID 17357395
N-[(2R,3S)-2-[4-chloro-3-(2-methoxyethoxy)phenyl]pentan-3-yl]formamide
CID 125472970
(1R)-N-[[4-(2-methoxyethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-phenylethanamine
CID 10387924
3-(2-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]propanamide
CID 29456589
2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
CID 22685837
N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-2,2-diphenylpropanamide
CID 100784401
4-chloro-2-ethoxy-3-fluorobenzaldehyde
CID 163198085

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde?
The IUPAC name of 2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde (CID 172604108) is 2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde.
What is the SMILES notation for 2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde?
The canonical SMILES for 2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde is COCCOc1ccc(C=O)c(-c2cc(C(O)(CNC(C)C)c3ccccc3)ccc2Cl)c1F.
What is the InChIKey of 2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde?
The InChIKey is IATJLESMJOPITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO4/c1-18(2)30-17-27(32,20-7-5-4-6-8-20)21-10-11-23(28)22(15-21)25-19(16-31)9-12-24(26(25)29)34-14-13-33-3/h4-12,15-16,18,30,32H,13-14,17H2,1-3H3.
What are the key properties of 2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde?
2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde has a molecular weight of 485.98 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde is sourced from PubChem (CID 172604108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).