(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C30H24N2O5 — CID 6103299

IUPAC(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(COc2ccccc2/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1
InChIInChI=1S/C30H24N2O5/c1-35-30-17-23(11-16-29(30)37-20-22-7-3-2-4-8-22)21-36-28-10-6-5-9-25(28)18-26(19-31)24-12-14-27(15-13-24)32(33)34/h2-18H,20-21H2,1H3/b26-18+
InChIKeyGKPRYGNFVNFPKC-NLRVBDNBSA-N
MW492.53 g/mol
LogP6.83
Rot. Bonds10

About (Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 6103299) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is (Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID6103299
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Name(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(COc2ccccc2/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1
InChIInChI=1S/C30H24N2O5/c1-35-30-17-23(11-16-29(30)37-20-22-7-3-2-4-8-22)21-36-28-10-6-5-9-25(28)18-26(19-31)24-12-14-27(15-13-24)32(33)34/h2-18H,20-21H2,1H3/b26-18+
InChIKeyGKPRYGNFVNFPKC-NLRVBDNBSA-N
XLogP6.83
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile
CID 1303558
(Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 2222184
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
(Z)-2-(4-methylphenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 124652517
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908
(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219154
2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3521578
4-[(Z)-1-cyano-2-(2-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 934756
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3531228

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 6103299) is (Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is COc1cc(COc2ccccc2/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1.
What is the InChIKey of (Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is GKPRYGNFVNFPKC-NLRVBDNBSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-35-30-17-23(11-16-29(30)37-20-22-7-3-2-4-8-22)21-36-28-10-6-5-9-25(28)18-26(19-31)24-12-14-27(15-13-24)32(33)34/h2-18H,20-21H2,1H3/b26-18+.
What are the key properties of (Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 492.53 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 6103299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).