3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid

C30H28ClNO5 — CID 139882902

IUPAC3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESO=C(O)C(Cc1ccc(OCCNC(=O)C2(Cl)C=CC(c3ccccc3)=CC2)cc1)Oc1ccccc1
InChIInChI=1S/C30H28ClNO5/c31-30(17-15-24(16-18-30)23-7-3-1-4-8-23)29(35)32-19-20-36-25-13-11-22(12-14-25)21-27(28(33)34)37-26-9-5-2-6-10-26/h1-17,27H,18-21H2,(H,32,35)(H,33,34)
InChIKeyCYLPPMZTADBLFQ-UHFFFAOYSA-N
MW518.01 g/mol
LogP5.28
Rot. Bonds11

About 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid

3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid (PubChem CID 139882902) has the molecular formula C30H28ClNO5 and a molecular weight of 518.01 g/mol. Its IUPAC name is 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid
PubChem CID139882902
Molecular FormulaC30H28ClNO5
Molecular Weight518.01 g/mol
Exact Mass517.17
IUPAC Name3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESO=C(O)C(Cc1ccc(OCCNC(=O)C2(Cl)C=CC(c3ccccc3)=CC2)cc1)Oc1ccccc1
InChIInChI=1S/C30H28ClNO5/c31-30(17-15-24(16-18-30)23-7-3-1-4-8-23)29(35)32-19-20-36-25-13-11-22(12-14-25)21-27(28(33)34)37-26-9-5-2-6-10-26/h1-17,27H,18-21H2,(H,32,35)(H,33,34)
InChIKeyCYLPPMZTADBLFQ-UHFFFAOYSA-N
XLogP5.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid?
The IUPAC name of 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid (CID 139882902) is 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid is O=C(O)C(Cc1ccc(OCCNC(=O)C2(Cl)C=CC(c3ccccc3)=CC2)cc1)Oc1ccccc1.
What is the InChIKey of 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid?
The InChIKey is CYLPPMZTADBLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO5/c31-30(17-15-24(16-18-30)23-7-3-1-4-8-23)29(35)32-19-20-36-25-13-11-22(12-14-25)21-27(28(33)34)37-26-9-5-2-6-10-26/h1-17,27H,18-21H2,(H,32,35)(H,33,34).
What are the key properties of 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid?
3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid has a molecular weight of 518.01 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 139882902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).