[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea

C22H22N2O5 — CID 163710358

IUPAC[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
SMILESCOc1ccc(/C=C/C(=O)c2ccc(O)c3c2OC(C)(C)C=C3)cc1NC(N)=O
InChIInChI=1S/C22H22N2O5/c1-22(2)11-10-15-18(26)8-6-14(20(15)29-22)17(25)7-4-13-5-9-19(28-3)16(12-13)24-21(23)27/h4-12,26H,1-3H3,(H3,23,24,27)/b7-4+
InChIKeyKIRKJJVNSFROEN-QPJJXVBHSA-N
MW394.43 g/mol
LogP3.97
Rot. Bonds5

About [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea

[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea (PubChem CID 163710358) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea.

Molecular Properties

Compound Name[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
PubChem CID163710358
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
SMILESCOc1ccc(/C=C/C(=O)c2ccc(O)c3c2OC(C)(C)C=C3)cc1NC(N)=O
InChIInChI=1S/C22H22N2O5/c1-22(2)11-10-15-18(26)8-6-14(20(15)29-22)17(25)7-4-13-5-9-19(28-3)16(12-13)24-21(23)27/h4-12,26H,1-3H3,(H3,23,24,27)/b7-4+
InChIKeyKIRKJJVNSFROEN-QPJJXVBHSA-N
XLogP3.97
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
CID 123909222
N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide
CID 123626686
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
CID 71653180
(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670531
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 78139157
(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 78138967
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 77146054
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 78139084
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one
CID 90670529
(E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670532
1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 85402242

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea?
The IUPAC name of [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea (CID 163710358) is [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea.
What is the SMILES notation for [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea?
The canonical SMILES for [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea is COc1ccc(/C=C/C(=O)c2ccc(O)c3c2OC(C)(C)C=C3)cc1NC(N)=O.
What is the InChIKey of [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea?
The InChIKey is KIRKJJVNSFROEN-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(2)11-10-15-18(26)8-6-14(20(15)29-22)17(25)7-4-13-5-9-19(28-3)16(12-13)24-21(23)27/h4-12,26H,1-3H3,(H3,23,24,27)/b7-4+.
What are the key properties of [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea?
[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea has a molecular weight of 394.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea is sourced from PubChem (CID 163710358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).