1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea

C21H18N2O3 — CID 57339937

IUPAC1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H18N2O3/c24-19-13-10-16(14-20(19)25)7-6-15-8-11-18(12-9-15)23-21(26)22-17-4-2-1-3-5-17/h1-14,24-25H,(H2,22,23,26)/b7-6+
InChIKeyTUZDPOPGRYPYGE-VOTSOKGWSA-N
MW346.39 g/mol
LogP4.91
Rot. Bonds4

About 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea

1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea (PubChem CID 57339937) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea
PubChem CID57339937
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H18N2O3/c24-19-13-10-16(14-20(19)25)7-6-15-8-11-18(12-9-15)23-21(26)22-17-4-2-1-3-5-17/h1-14,24-25H,(H2,22,23,26)/b7-6+
InChIKeyTUZDPOPGRYPYGE-VOTSOKGWSA-N
XLogP4.91
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 57339941
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
1-(4-fluorophenyl)-3-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]urea
CID 71496034
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868
4-[2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54133293
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
2,2,2-trifluoro-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 141369710

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea (CID 57339937) is 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea?
The InChIKey is TUZDPOPGRYPYGE-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-19-13-10-16(14-20(19)25)7-6-15-8-11-18(12-9-15)23-21(26)22-17-4-2-1-3-5-17/h1-14,24-25H,(H2,22,23,26)/b7-6+.
What are the key properties of 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea?
1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea has a molecular weight of 346.39 g/mol, XLogP of 4.91, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea is sourced from PubChem (CID 57339937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).