(1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol

C19H23ClF2O3 — CID 90215342

IUPAC(1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol
SMILESC=C/C(Cl)=C(C[C@H](O)c1ccc(OC(F)F)c(OCC)c1)\C(C)=C/C
InChIInChI=1S/C19H23ClF2O3/c1-5-12(4)14(15(20)6-2)11-16(23)13-8-9-17(25-19(21)22)18(10-13)24-7-3/h5-6,8-10,16,19,23H,2,7,11H2,1,3-4H3/b12-5-,15-14+/t16-/m0/s1
InChIKeyCTJSICODKLJKFB-GLDYDEFESA-N
MW372.84 g/mol
LogP5.76
Rot. Bonds9

About (1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol

(1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol (PubChem CID 90215342) has the molecular formula C19H23ClF2O3 and a molecular weight of 372.84 g/mol. Its IUPAC name is (1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol
PubChem CID90215342
Molecular FormulaC19H23ClF2O3
Molecular Weight372.84 g/mol
Exact Mass372.13
IUPAC Name(1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol
SMILESC=C/C(Cl)=C(C[C@H](O)c1ccc(OC(F)F)c(OCC)c1)\C(C)=C/C
InChIInChI=1S/C19H23ClF2O3/c1-5-12(4)14(15(20)6-2)11-16(23)13-8-9-17(25-19(21)22)18(10-13)24-7-3/h5-6,8-10,16,19,23H,2,7,11H2,1,3-4H3/b12-5-,15-14+/t16-/m0/s1
InChIKeyCTJSICODKLJKFB-GLDYDEFESA-N
XLogP5.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.84
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
CID 79190781
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate
CID 89469481
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
2-amino-1-(3,4-diethoxyphenyl)ethanol
CID 18627975
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397664
methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
CID 66097877
1-(3-chloro-4-ethoxyphenyl)propan-1-ol
CID 82629836
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
1-(3,4-diethoxyphenyl)-2-(prop-2-enylamino)ethanol
CID 82315713
[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 3-amino-4-methylsulfanylbenzoate
CID 90196448

Frequently Asked Questions

What is the IUPAC name of (1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol?
The IUPAC name of (1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol (CID 90215342) is (1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol.
What is the SMILES notation for (1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol?
The canonical SMILES for (1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol is C=C/C(Cl)=C(C[C@H](O)c1ccc(OC(F)F)c(OCC)c1)\C(C)=C/C.
What is the InChIKey of (1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol?
The InChIKey is CTJSICODKLJKFB-GLDYDEFESA-N. The full InChI is InChI=1S/C19H23ClF2O3/c1-5-12(4)14(15(20)6-2)11-16(23)13-8-9-17(25-19(21)22)18(10-13)24-7-3/h5-6,8-10,16,19,23H,2,7,11H2,1,3-4H3/b12-5-,15-14+/t16-/m0/s1.
What are the key properties of (1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol?
(1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol has a molecular weight of 372.84 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol is sourced from PubChem (CID 90215342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).