1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea

C28H28N2O2 — CID 118550333

IUPAC1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
SMILESC=C/C(=C\C=C/C)CNC(=O)Nc1ccc(COc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H28N2O2/c1-3-5-11-22(4-2)20-29-28(31)30-25-18-16-23(17-19-25)21-32-27-15-10-9-14-26(27)24-12-7-6-8-13-24/h3-19H,2,20-21H2,1H3,(H2,29,30,31)/b5-3-,22-11+
InChIKeyDKJUKCAVPKYAGS-AYIFDBAFSA-N
MW424.54 g/mol
LogP6.74
Rot. Bonds9

About 1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea

1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea (PubChem CID 118550333) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
PubChem CID118550333
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
SMILESC=C/C(=C\C=C/C)CNC(=O)Nc1ccc(COc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H28N2O2/c1-3-5-11-22(4-2)20-29-28(31)30-25-18-16-23(17-19-25)21-32-27-15-10-9-14-26(27)24-12-7-6-8-13-24/h3-19H,2,20-21H2,1H3,(H2,29,30,31)/b5-3-,22-11+
InChIKeyDKJUKCAVPKYAGS-AYIFDBAFSA-N
XLogP6.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]urea
CID 135231061
1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 88907391
methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944040
1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 72943460
2-(2-phenylphenoxy)-N-prop-2-enylacetamide
CID 7971284
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
1-methyl-3-[[4-[(2-phenylphenoxy)methyl]benzoyl]amino]thiourea
CID 8626379
N-[4-(2-hydroxyethyl)phenyl]-2-(2-phenylphenoxy)acetamide
CID 110906499
1-iodo-4-[(2-phenylphenoxy)methyl]benzene
CID 65489526
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 3944391
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 135607593
2,6-difluoro-N-[(3-phenyl-4-phenylmethoxyphenyl)carbamoyl]benzamide
CID 134113957

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
The IUPAC name of 1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea (CID 118550333) is 1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea.
What is the SMILES notation for 1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
The canonical SMILES for 1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea is C=C/C(=C\C=C/C)CNC(=O)Nc1ccc(COc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
The InChIKey is DKJUKCAVPKYAGS-AYIFDBAFSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-3-5-11-22(4-2)20-29-28(31)30-25-18-16-23(17-19-25)21-32-27-15-10-9-14-26(27)24-12-7-6-8-13-24/h3-19H,2,20-21H2,1H3,(H2,29,30,31)/b5-3-,22-11+.
What are the key properties of 1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea has a molecular weight of 424.54 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea is sourced from PubChem (CID 118550333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).