cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

C27H29NO5 — CID 70476939

About cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70476939) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
• PubChem CID: 70476939
• Molecular Formula: C27H29NO5
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.20
• IUPAC Name: cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)/C=C\[C@H]1C(C)(C)[C@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C27H29NO5/c1-25(2,3)33-23(29)15-14-22-26(4,5)27(22,24(30)31)21(17-28)18-10-9-13-20(16-18)32-19-11-7-6-8-12-19/h6-16,21-22H,1-5H3,(H,30,31)/b15-14-/t21-,22-,27+/m0/s1
• InChIKey: LCJOXVGTYNGLES-BJVHUCANSA-N
• XLogP: 5.71
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
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-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (CID 70476939) is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)/C=C\[C@H]1C(C)(C)[C@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?

The InChIKey is LCJOXVGTYNGLES-BJVHUCANSA-N. The full InChI is InChI=1S/C27H29NO5/c1-25(2,3)33-23(29)15-14-22-26(4,5)27(22,24(30)31)21(17-28)18-10-9-13-20(16-18)32-19-11-7-6-8-12-19/h6-16,21-22H,1-5H3,(H,30,31)/b15-14-/t21-,22-,27+/m0/s1.

What are the key properties of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70476939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).