1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea

C27H27N3O5 — CID 70327166

IUPAC1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea
SMILESCCOc1cc(/C(=C/C#N)c2ccc(OC)c(NC(=O)NC(O)c3ccccc3)c2)ccc1OC
InChIInChI=1S/C27H27N3O5/c1-4-35-25-17-20(11-13-24(25)34-3)21(14-15-28)19-10-12-23(33-2)22(16-19)29-27(32)30-26(31)18-8-6-5-7-9-18/h5-14,16-17,26,31H,4H2,1-3H3,(H2,29,30,32)/b21-14+
InChIKeyBLNCHAZMMSDSIO-KGENOOAVSA-N
MW473.53 g/mol
LogP4.87
Rot. Bonds9

About 1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea

1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea (PubChem CID 70327166) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea
PubChem CID70327166
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea
SMILESCCOc1cc(/C(=C/C#N)c2ccc(OC)c(NC(=O)NC(O)c3ccccc3)c2)ccc1OC
InChIInChI=1S/C27H27N3O5/c1-4-35-25-17-20(11-13-24(25)34-3)21(14-15-28)19-10-12-23(33-2)22(16-19)29-27(32)30-26(31)18-8-6-5-7-9-18/h5-14,16-17,26,31H,4H2,1-3H3,(H2,29,30,32)/b21-14+
InChIKeyBLNCHAZMMSDSIO-KGENOOAVSA-N
XLogP4.87
TPSA112.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate
CID 11502933
(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
3-(3-ethoxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 69202696
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 11558842
3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)phenyl]prop-2-enenitrile
CID 70683081
[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-amino-3-methylbutanoate;hydrochloride
CID 11684035
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile
CID 11544719
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 133204349
(2R)-2-(4-cyano-2-ethoxyphenoxy)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 8607165
(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 143199007

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea?
The IUPAC name of 1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea (CID 70327166) is 1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea.
What is the SMILES notation for 1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea?
The canonical SMILES for 1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea is CCOc1cc(/C(=C/C#N)c2ccc(OC)c(NC(=O)NC(O)c3ccccc3)c2)ccc1OC.
What is the InChIKey of 1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea?
The InChIKey is BLNCHAZMMSDSIO-KGENOOAVSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-4-35-25-17-20(11-13-24(25)34-3)21(14-15-28)19-10-12-23(33-2)22(16-19)29-27(32)30-26(31)18-8-6-5-7-9-18/h5-14,16-17,26,31H,4H2,1-3H3,(H2,29,30,32)/b21-14+.
What are the key properties of 1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea?
1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea has a molecular weight of 473.53 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea is sourced from PubChem (CID 70327166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).