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

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

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70477035) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name	cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID	70477035
Molecular Formula	C24H23NO5
Molecular Weight	405.45 g/mol
Exact Mass	405.16
IUPAC Name	cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILES	COC(=O)/C=C\[C@H]1C(C)(C)[C@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1
InChI	InChI=1S/C24H23NO5/c1-23(2)20(12-13-21(26)29-3)24(23,22(27)28)19(15-25)16-8-7-11-18(14-16)30-17-9-5-4-6-10-17/h4-14,19-20H,1-3H3,(H,27,28)/b13-12-/t19-,20-,24+/m0/s1
InChIKey	GIFBQKDNYWILJW-PNRACXTOSA-N
XLogP	4.54
TPSA	96.62 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	4.54
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)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70477035) is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=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]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is GIFBQKDNYWILJW-PNRACXTOSA-N. The full InChI is InChI=1S/C24H23NO5/c1-23(2)20(12-13-21(26)29-3)24(23,22(27)28)19(15-25)16-8-7-11-18(14-16)30-17-9-5-4-6-10-17/h4-14,19-20H,1-3H3,(H,27,28)/b13-12-/t19-,20-,24+/m0/s1.

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

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 4.54, 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]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70477035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).