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

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

cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 88687128) has the molecular formula C27H28ClNO5 and a molecular weight of 481.98 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name	cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID	88687128
Molecular Formula	C27H28ClNO5
Molecular Weight	481.98 g/mol
Exact Mass	481.17
IUPAC Name	cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILES	CC(C)(C)OC(=O)C(Cl)=C[C@H]1C(C)(C)[C@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1
InChI	InChI=1S/C27H28ClNO5/c1-25(2,3)34-23(30)21(28)15-22-26(4,5)27(22,24(31)32)20(16-29)17-10-9-13-19(14-17)33-18-11-7-6-8-12-18/h6-15,20,22H,1-5H3,(H,31,32)/t20-,22-,27+/m0/s1
InChIKey	RUBVBWJRVRYJQF-DVBNTOJCSA-N
XLogP	6.28
TPSA	96.62 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 88687128) is cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)C(Cl)=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)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is RUBVBWJRVRYJQF-DVBNTOJCSA-N. The full InChI is InChI=1S/C27H28ClNO5/c1-25(2,3)34-23(30)21(28)15-22-26(4,5)27(22,24(31)32)20(16-29)17-10-9-13-19(14-17)33-18-11-7-6-8-12-18/h6-15,20,22H,1-5H3,(H,31,32)/t20-,22-,27+/m0/s1.

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

cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 481.98 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88687128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).