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

C27H29NO6 — CID 70420457

IUPACcis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOCCOC(=O)/C=C\[C@H]1C(C)(C)[C@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H29NO6/c1-4-32-15-16-33-24(29)14-13-23-26(2,3)27(23,25(30)31)22(18-28)19-9-8-12-21(17-19)34-20-10-6-5-7-11-20/h5-14,17,22-23H,4,15-16H2,1-3H3,(H,30,31)/b14-13-/t22-,23-,27+/m0/s1
InChIKeySZQFVRTWJNBIMK-BDPFRIITSA-N
MW463.53 g/mol
LogP4.95
Rot. Bonds11

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

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70420457) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID70420457
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Namecis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOCCOC(=O)/C=C\[C@H]1C(C)(C)[C@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H29NO6/c1-4-32-15-16-33-24(29)14-13-23-26(2,3)27(23,25(30)31)22(18-28)19-9-8-12-21(17-19)34-20-10-6-5-7-11-20/h5-14,17,22-23H,4,15-16H2,1-3H3,(H,30,31)/b14-13-/t22-,23-,27+/m0/s1
InChIKeySZQFVRTWJNBIMK-BDPFRIITSA-N
XLogP4.95
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-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-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70420457) is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-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-(2-ethoxyethoxy)-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-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCOCCOC(=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-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SZQFVRTWJNBIMK-BDPFRIITSA-N. The full InChI is InChI=1S/C27H29NO6/c1-4-32-15-16-33-24(29)14-13-23-26(2,3)27(23,25(30)31)22(18-28)19-9-8-12-21(17-19)34-20-10-6-5-7-11-20/h5-14,17,22-23H,4,15-16H2,1-3H3,(H,30,31)/b14-13-/t22-,23-,27+/m0/s1.
What are the key properties of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70420457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).