hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate

C25H34ClNO4 — CID 159279575

IUPAChydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate
SMILESC=C(C)C1=CN(CCC(=O)OCO)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
InChIInChI=1S/C25H34ClNO4/c1-17(2)20-15-27(12-10-23(30)31-16-28)22(29)14-25(20,6)19-8-7-18(21(26)13-19)9-11-24(3,4)5/h7-8,13,15,28H,1,9-12,14,16H2,2-6H3/t25-/m0/s1
InChIKeyXMECBKRZPMTOIG-VWLOTQADSA-N
MW448.00 g/mol
LogP5.15
Rot. Bonds8

About hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate

hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate (PubChem CID 159279575) has the molecular formula C25H34ClNO4 and a molecular weight of 448.00 g/mol. Its IUPAC name is hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate.

Molecular Properties

Compound Namehydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate
PubChem CID159279575
Molecular FormulaC25H34ClNO4
Molecular Weight448.00 g/mol
Exact Mass447.22
IUPAC Namehydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate
SMILESC=C(C)C1=CN(CCC(=O)OCO)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
InChIInChI=1S/C25H34ClNO4/c1-17(2)20-15-27(12-10-23(30)31-16-28)22(29)14-25(20,6)19-8-7-18(21(26)13-19)9-11-24(3,4)5/h7-8,13,15,28H,1,9-12,14,16H2,2-6H3/t25-/m0/s1
InChIKeyXMECBKRZPMTOIG-VWLOTQADSA-N
XLogP5.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.00
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate?
The IUPAC name of hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate (CID 159279575) is hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate.
What is the SMILES notation for hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate?
The canonical SMILES for hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate is C=C(C)C1=CN(CCC(=O)OCO)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.
What is the InChIKey of hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate?
The InChIKey is XMECBKRZPMTOIG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34ClNO4/c1-17(2)20-15-27(12-10-23(30)31-16-28)22(29)14-25(20,6)19-8-7-18(21(26)13-19)9-11-24(3,4)5/h7-8,13,15,28H,1,9-12,14,16H2,2-6H3/t25-/m0/s1.
What are the key properties of hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate?
hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate has a molecular weight of 448.00 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate is sourced from PubChem (CID 159279575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).