[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid

C30H33ClN2O5 — CID 69191600

IUPAC[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCN(C(=O)O)C2CNCCO2)C(=O)c2ccccc2)c1
InChIInChI=1S/C30H33ClN2O5/c1-2-21-9-6-12-23(19-21)27-24(13-7-14-25(27)31)30(37,28(34)22-10-4-3-5-11-22)15-8-17-33(29(35)36)26-20-32-16-18-38-26/h3-7,9-14,19,26,32,37H,2,8,15-18,20H2,1H3,(H,35,36)
InChIKeyDWWWGPAPPDZMLE-UHFFFAOYSA-N
MW537.06 g/mol
LogP5.35
Rot. Bonds10

About [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid

[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid (PubChem CID 69191600) has the molecular formula C30H33ClN2O5 and a molecular weight of 537.06 g/mol. Its IUPAC name is [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid.

Molecular Properties

Compound Name[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid
PubChem CID69191600
Molecular FormulaC30H33ClN2O5
Molecular Weight537.06 g/mol
Exact Mass536.21
IUPAC Name[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCN(C(=O)O)C2CNCCO2)C(=O)c2ccccc2)c1
InChIInChI=1S/C30H33ClN2O5/c1-2-21-9-6-12-23(19-21)27-24(13-7-14-25(27)31)30(37,28(34)22-10-4-3-5-11-22)15-8-17-33(29(35)36)26-20-32-16-18-38-26/h3-7,9-14,19,26,32,37H,2,8,15-18,20H2,1H3,(H,35,36)
InChIKeyDWWWGPAPPDZMLE-UHFFFAOYSA-N
XLogP5.35
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid?
The IUPAC name of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid (CID 69191600) is [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid.
What is the SMILES notation for [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid?
The canonical SMILES for [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCN(C(=O)O)C2CNCCO2)C(=O)c2ccccc2)c1.
What is the InChIKey of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid?
The InChIKey is DWWWGPAPPDZMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O5/c1-2-21-9-6-12-23(19-21)27-24(13-7-14-25(27)31)30(37,28(34)22-10-4-3-5-11-22)15-8-17-33(29(35)36)26-20-32-16-18-38-26/h3-7,9-14,19,26,32,37H,2,8,15-18,20H2,1H3,(H,35,36).
What are the key properties of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid?
[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid has a molecular weight of 537.06 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-5-oxo-5-phenylpentyl]-morpholin-2-ylcarbamic acid is sourced from PubChem (CID 69191600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).