[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid

C26H26ClNO4 — CID 87673747

IUPAC[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid
SMILESCc1c(C=O)ccc(-c2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)O)cc2)c1C
InChIInChI=1S/C26H26ClNO4/c1-17-18(2)24(11-10-22(17)16-29)20-8-6-19(7-9-20)12-13-28(26(31)32)15-25(30)21-4-3-5-23(27)14-21/h3-11,14,16,25,30H,12-13,15H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyQRDHMYDKZIMAMJ-VWLOTQADSA-N
MW451.95 g/mol
LogP5.69
Rot. Bonds8

About [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid

[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid (PubChem CID 87673747) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid
PubChem CID87673747
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid
SMILESCc1c(C=O)ccc(-c2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)O)cc2)c1C
InChIInChI=1S/C26H26ClNO4/c1-17-18(2)24(11-10-22(17)16-29)20-8-6-19(7-9-20)12-13-28(26(31)32)15-25(30)21-4-3-5-23(27)14-21/h3-11,14,16,25,30H,12-13,15H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyQRDHMYDKZIMAMJ-VWLOTQADSA-N
XLogP5.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid?
The IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid (CID 87673747) is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid is Cc1c(C=O)ccc(-c2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)O)cc2)c1C.
What is the InChIKey of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid?
The InChIKey is QRDHMYDKZIMAMJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-17-18(2)24(11-10-22(17)16-29)20-8-6-19(7-9-20)12-13-28(26(31)32)15-25(30)21-4-3-5-23(27)14-21/h3-11,14,16,25,30H,12-13,15H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid?
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid has a molecular weight of 451.95 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 87673747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).