cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C28H29NO5 — CID 54008714

About cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 54008714) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 54008714
• Molecular Formula: C28H29NO5
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@H](C=CC(=O)OCC2CCC2)[C@@]1(C(=O)O)C(C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C28H29NO5/c1-27(2)24(14-15-25(30)33-18-19-8-6-9-19)28(27,26(31)32)23(17-29)20-10-7-13-22(16-20)34-21-11-4-3-5-12-21/h3-5,7,10-16,19,23-24H,6,8-9,18H2,1-2H3,(H,31,32)/t23?,24-,28+/m0/s1
• InChIKey: KQTJNTIIGQUKCQ-OVEGVSRSSA-N
• XLogP: 5.71
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 54008714) is cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C=CC(=O)OCC2CCC2)[C@@]1(C(=O)O)C(C#N)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is KQTJNTIIGQUKCQ-OVEGVSRSSA-N. The full InChI is InChI=1S/C28H29NO5/c1-27(2)24(14-15-25(30)33-18-19-8-6-9-19)28(27,26(31)32)23(17-29)20-10-7-13-22(16-20)34-21-11-4-3-5-12-21/h3-5,7,10-16,19,23-24H,6,8-9,18H2,1-2H3,(H,31,32)/t23?,24-,28+/m0/s1.

What are the key properties of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 54008714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).