5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid

C25H28ClNO3 — CID 88758293

IUPAC5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid
SMILESCC(Cl)=CC(C)(C)C(C(=O)O)(C(C)C)C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H28ClNO3/c1-17(2)25(23(28)29,24(4,5)15-18(3)26)22(16-27)19-10-9-13-21(14-19)30-20-11-7-6-8-12-20/h6-15,17,22H,1-5H3,(H,28,29)
InChIKeyCSXRHKUSSCBFBW-UHFFFAOYSA-N
MW425.96 g/mol
LogP6.98
Rot. Bonds8

About 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid

5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid (PubChem CID 88758293) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid.

Molecular Properties

Compound Name5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid
PubChem CID88758293
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Name5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid
SMILESCC(Cl)=CC(C)(C)C(C(=O)O)(C(C)C)C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H28ClNO3/c1-17(2)25(23(28)29,24(4,5)15-18(3)26)22(16-27)19-10-9-13-21(14-19)30-20-11-7-6-8-12-20/h6-15,17,22H,1-5H3,(H,28,29)
InChIKeyCSXRHKUSSCBFBW-UHFFFAOYSA-N
XLogP6.98
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid?
The IUPAC name of 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid (CID 88758293) is 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid.
What is the SMILES notation for 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid?
The canonical SMILES for 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid is CC(Cl)=CC(C)(C)C(C(=O)O)(C(C)C)C(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid?
The InChIKey is CSXRHKUSSCBFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-17(2)25(23(28)29,24(4,5)15-18(3)26)22(16-27)19-10-9-13-21(14-19)30-20-11-7-6-8-12-20/h6-15,17,22H,1-5H3,(H,28,29).
What are the key properties of 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid?
5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid has a molecular weight of 425.96 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid is sourced from PubChem (CID 88758293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).