1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea

C16H22ClFN2O2 — CID 70421486

IUPAC1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea
SMILESC/C=C(/CCC)NC(=O)Nc1cc(OC(C)C)c(Cl)cc1F
InChIInChI=1S/C16H22ClFN2O2/c1-5-7-11(6-2)19-16(21)20-14-9-15(22-10(3)4)12(17)8-13(14)18/h6,8-10H,5,7H2,1-4H3,(H2,19,20,21)/b11-6-
InChIKeyDCMNSDUYRITUFS-WDZFZDKYSA-N
MW328.82 g/mol
LogP5.09
Rot. Bonds6

About 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea

1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea (PubChem CID 70421486) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea
PubChem CID70421486
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC Name1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea
SMILESC/C=C(/CCC)NC(=O)Nc1cc(OC(C)C)c(Cl)cc1F
InChIInChI=1S/C16H22ClFN2O2/c1-5-7-11(6-2)19-16(21)20-14-9-15(22-10(3)4)12(17)8-13(14)18/h6,8-10H,5,7H2,1-4H3,(H2,19,20,21)/b11-6-
InChIKeyDCMNSDUYRITUFS-WDZFZDKYSA-N
XLogP5.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.82
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea (CID 70421486) is 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea is C/C=C(/CCC)NC(=O)Nc1cc(OC(C)C)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea?
The InChIKey is DCMNSDUYRITUFS-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-5-7-11(6-2)19-16(21)20-14-9-15(22-10(3)4)12(17)8-13(14)18/h6,8-10H,5,7H2,1-4H3,(H2,19,20,21)/b11-6-.
What are the key properties of 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea?
1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea has a molecular weight of 328.82 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea is sourced from PubChem (CID 70421486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).