1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea

C20H21BrN2O4 — CID 43071491

IUPAC1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
SMILESCOc1cc(Br)c(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1O
InChIInChI=1S/C20H21BrN2O4/c1-12(2)22-20(26)23-15-7-4-13(5-8-15)17(24)9-6-14-10-18(25)19(27-3)11-16(14)21/h4-12,25H,1-3H3,(H2,22,23,26)/b9-6+
InChIKeyKDRPGQYBINANOY-RMKNXTFCSA-N
MW433.30 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea

1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea (PubChem CID 43071491) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
PubChem CID43071491
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
SMILESCOc1cc(Br)c(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1O
InChIInChI=1S/C20H21BrN2O4/c1-12(2)22-20(26)23-15-7-4-13(5-8-15)17(24)9-6-14-10-18(25)19(27-3)11-16(14)21/h4-12,25H,1-3H3,(H2,22,23,26)/b9-6+
InChIKeyKDRPGQYBINANOY-RMKNXTFCSA-N
XLogP4.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071488
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 60593948
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 7515461
2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 29356514
3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 169482902
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 60593840
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 76871231
(E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 16638666
N-[4-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 4143798
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871381
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea (CID 43071491) is 1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea is COc1cc(Br)c(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1O.
What is the InChIKey of 1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
The InChIKey is KDRPGQYBINANOY-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-12(2)22-20(26)23-15-7-4-13(5-8-15)17(24)9-6-14-10-18(25)19(27-3)11-16(14)21/h4-12,25H,1-3H3,(H2,22,23,26)/b9-6+.
What are the key properties of 1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea has a molecular weight of 433.30 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 43071491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).