(3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile

C24H25NO2 — CID 11739873

IUPAC(3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile
SMILESCOc1ccc(C2(C#N)C[C@H]3CC=CC[C@H]3C2)cc1OCc1ccccc1
InChIInChI=1S/C24H25NO2/c1-26-22-12-11-21(13-23(22)27-16-18-7-3-2-4-8-18)24(17-25)14-19-9-5-6-10-20(19)15-24/h2-8,11-13,19-20H,9-10,14-16H2,1H3/t19-,20+,24?
InChIKeyKRZWVGUHZFOAFU-VXMMSVGHSA-N
MW359.47 g/mol
LogP5.41
Rot. Bonds5

About (3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile

(3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile (PubChem CID 11739873) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile
PubChem CID11739873
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name(3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile
SMILESCOc1ccc(C2(C#N)C[C@H]3CC=CC[C@H]3C2)cc1OCc1ccccc1
InChIInChI=1S/C24H25NO2/c1-26-22-12-11-21(13-23(22)27-16-18-7-3-2-4-8-18)24(17-25)14-19-9-5-6-10-20(19)15-24/h2-8,11-13,19-20H,9-10,14-16H2,1H3/t19-,20+,24?
InChIKeyKRZWVGUHZFOAFU-VXMMSVGHSA-N
XLogP5.41
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate
CID 11260419
5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 85432081
(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 11197828
5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 72752776
2-(4-methoxy-3-phenylmethoxyphenyl)-N,N-dimethylethanamine
CID 18986890
2,3-bis(4-methoxy-3-phenylmethoxyphenyl)oxirane
CID 14831922
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
2-(3-methoxy-4-phenylmethoxyphenyl)ethylazanium chloride
CID 2752224
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile?
The IUPAC name of (3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile (CID 11739873) is (3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile.
What is the SMILES notation for (3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile?
The canonical SMILES for (3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile is COc1ccc(C2(C#N)C[C@H]3CC=CC[C@H]3C2)cc1OCc1ccccc1.
What is the InChIKey of (3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile?
The InChIKey is KRZWVGUHZFOAFU-VXMMSVGHSA-N. The full InChI is InChI=1S/C24H25NO2/c1-26-22-12-11-21(13-23(22)27-16-18-7-3-2-4-8-18)24(17-25)14-19-9-5-6-10-20(19)15-24/h2-8,11-13,19-20H,9-10,14-16H2,1H3/t19-,20+,24?.
What are the key properties of (3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile?
(3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile has a molecular weight of 359.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile is sourced from PubChem (CID 11739873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).