3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile

C24H21NO3 — CID 69348718

IUPAC3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(C(=CC#N)c2cccc(OCc3ccccc3)c2)c1OC
InChIInChI=1S/C24H21NO3/c1-26-23-13-7-12-22(24(23)27-2)21(14-15-25)19-10-6-11-20(16-19)28-17-18-8-4-3-5-9-18/h3-14,16H,17H2,1-2H3
InChIKeyBPTBIDDKIQVOJK-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.24
Rot. Bonds7

About 3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile

3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 69348718) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID69348718
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(C(=CC#N)c2cccc(OCc3ccccc3)c2)c1OC
InChIInChI=1S/C24H21NO3/c1-26-23-13-7-12-22(24(23)27-2)21(14-15-25)19-10-6-11-20(16-19)28-17-18-8-4-3-5-9-18/h3-14,16H,17H2,1-2H3
InChIKeyBPTBIDDKIQVOJK-UHFFFAOYSA-N
XLogP5.24
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 54525996
2,3-dimethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 27650117
(3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 67614321
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
N-[(2-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801294
3-methoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 135564193
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-3-phenylmethoxybenzamide
CID 26522423
3,4,5-trimethoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4938028
2-methyl-N'-(3-phenylmethoxybenzoyl)benzohydrazide
CID 46520493
methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate
CID 53382834
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875
2-cyano-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]acetamide
CID 20992900

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile (CID 69348718) is 3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile is COc1cccc(C(=CC#N)c2cccc(OCc3ccccc3)c2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is BPTBIDDKIQVOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-26-23-13-7-12-22(24(23)27-2)21(14-15-25)19-10-6-11-20(16-19)28-17-18-8-4-3-5-9-18/h3-14,16H,17H2,1-2H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 371.44 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 69348718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).