1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea

C23H18ClN3O4 — CID 144854054

IUPAC1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Cl)c(OCC#CC#CCOc2ccc(/C(C#N)=C/O)cc2)c1
InChIInChI=1S/C23H18ClN3O4/c1-26-23(29)27-19-8-11-21(24)22(14-19)31-13-5-3-2-4-12-30-20-9-6-17(7-10-20)18(15-25)16-28/h6-11,14,16,28H,12-13H2,1H3,(H2,26,27,29)/b18-16+
InChIKeyUXPBVDSSAYXMOY-FBMGVBCBSA-N
MW435.87 g/mol
LogP3.98
Rot. Bonds6

About 1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea

1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea (PubChem CID 144854054) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is 1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea
PubChem CID144854054
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Cl)c(OCC#CC#CCOc2ccc(/C(C#N)=C/O)cc2)c1
InChIInChI=1S/C23H18ClN3O4/c1-26-23(29)27-19-8-11-21(24)22(14-19)31-13-5-3-2-4-12-30-20-9-6-17(7-10-20)18(15-25)16-28/h6-11,14,16,28H,12-13H2,1H3,(H2,26,27,29)/b18-16+
InChIKeyUXPBVDSSAYXMOY-FBMGVBCBSA-N
XLogP3.98
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea
CID 118123567
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CID 46518487
5-[(4-chloro-3-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 107622131
3-bromo-4-chloro-N-[4-(cyanomethoxy)phenyl]benzamide
CID 103841565
(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 12043333
N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide
CID 107621880
ethyl 4-[(4-chloro-3-methoxyphenyl)carbamoylamino]benzoate
CID 23881279
N-(4-chloro-3-methoxyphenyl)-4-(methylamino)benzamide
CID 107623041
3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110647
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
1-(3-chloro-4-phenoxyphenyl)-3-methylurea
CID 139434055
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112976946

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea?
The IUPAC name of 1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea (CID 144854054) is 1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea is CNC(=O)Nc1ccc(Cl)c(OCC#CC#CCOc2ccc(/C(C#N)=C/O)cc2)c1.
What is the InChIKey of 1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea?
The InChIKey is UXPBVDSSAYXMOY-FBMGVBCBSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-26-23(29)27-19-8-11-21(24)22(14-19)31-13-5-3-2-4-12-30-20-9-6-17(7-10-20)18(15-25)16-28/h6-11,14,16,28H,12-13H2,1H3,(H2,26,27,29)/b18-16+.
What are the key properties of 1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea?
1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea has a molecular weight of 435.87 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea is sourced from PubChem (CID 144854054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).