cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C27H30N2O5 — CID 57085987

IUPACcis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)CCOC(=O)C=C[C@H]1C(C)(C)[C@]1(C(=O)O)[C@](C#N)(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O5/c1-25(2)22(15-16-23(30)33-18-17-29(3)4)27(25,24(31)32)26(19-28,20-11-7-5-8-12-20)34-21-13-9-6-10-14-21/h5-16,22H,17-18H2,1-4H3,(H,31,32)/t22-,26+,27-/m0/s1
InChIKeyGAJRUNIVQFBHDX-FDJWOJMMSA-N
MW462.55 g/mol
LogP3.87
Rot. Bonds10

About cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57085987) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57085987
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Namecis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)CCOC(=O)C=C[C@H]1C(C)(C)[C@]1(C(=O)O)[C@](C#N)(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O5/c1-25(2)22(15-16-23(30)33-18-17-29(3)4)27(25,24(31)32)26(19-28,20-11-7-5-8-12-20)34-21-13-9-6-10-14-21/h5-16,22H,17-18H2,1-4H3,(H,31,32)/t22-,26+,27-/m0/s1
InChIKeyGAJRUNIVQFBHDX-FDJWOJMMSA-N
XLogP3.87
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57085987) is cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(C)CCOC(=O)C=C[C@H]1C(C)(C)[C@]1(C(=O)O)[C@](C#N)(Oc1ccccc1)c1ccccc1.
What is the InChIKey of cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GAJRUNIVQFBHDX-FDJWOJMMSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-25(2)22(15-16-23(30)33-18-17-29(3)4)27(25,24(31)32)26(19-28,20-11-7-5-8-12-20)34-21-13-9-6-10-14-21/h5-16,22H,17-18H2,1-4H3,(H,31,32)/t22-,26+,27-/m0/s1.
What are the key properties of cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57085987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).