2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid

C30H23NO4 — CID 10367045

IUPAC2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid
SMILESCC(c1ccc2c(ccc3ccccc32)c1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C30H23NO4/c1-19(21-16-17-24-22(18-21)15-14-20-8-2-3-9-23(20)24)31(35)29(32)27-12-6-4-10-25(27)26-11-5-7-13-28(26)30(33)34/h2-19,35H,1H3,(H,33,34)
InChIKeyOYHQQAYTUQYLLR-UHFFFAOYSA-N
MW461.52 g/mol
LogP6.95
Rot. Bonds5

About 2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid

2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid (PubChem CID 10367045) has the molecular formula C30H23NO4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid
PubChem CID10367045
Molecular FormulaC30H23NO4
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Name2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid
SMILESCC(c1ccc2c(ccc3ccccc32)c1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C30H23NO4/c1-19(21-16-17-24-22(18-21)15-14-20-8-2-3-9-23(20)24)31(35)29(32)27-12-6-4-10-25(27)26-11-5-7-13-28(26)30(33)34/h2-19,35H,1H3,(H,33,34)
InChIKeyOYHQQAYTUQYLLR-UHFFFAOYSA-N
XLogP6.95
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid (CID 10367045) is 2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid is CC(c1ccc2c(ccc3ccccc32)c1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid?
The InChIKey is OYHQQAYTUQYLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO4/c1-19(21-16-17-24-22(18-21)15-14-20-8-2-3-9-23(20)24)31(35)29(32)27-12-6-4-10-25(27)26-11-5-7-13-28(26)30(33)34/h2-19,35H,1H3,(H,33,34).
What are the key properties of 2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid?
2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid has a molecular weight of 461.52 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hydroxy(1-phenanthren-2-ylethyl)carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 10367045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).