3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol

C26H29ClO3 — CID 23775761

IUPAC3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol
SMILESC=C(COc1ccccc1)C1=CCOC1CC/C(=C/c1ccc(O)cc1Cl)CCC
InChIInChI=1S/C26H29ClO3/c1-3-7-20(16-21-11-12-22(28)17-25(21)27)10-13-26-24(14-15-29-26)19(2)18-30-23-8-5-4-6-9-23/h4-6,8-9,11-12,14,16-17,26,28H,2-3,7,10,13,15,18H2,1H3/b20-16+
InChIKeyOVYXZDRZRBRRDN-CAPFRKAQSA-N
MW424.97 g/mol
LogP6.97
Rot. Bonds10

About 3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol

3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol (PubChem CID 23775761) has the molecular formula C26H29ClO3 and a molecular weight of 424.97 g/mol. Its IUPAC name is 3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol.

Molecular Properties

Compound Name3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol
PubChem CID23775761
Molecular FormulaC26H29ClO3
Molecular Weight424.97 g/mol
Exact Mass424.18
IUPAC Name3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol
SMILESC=C(COc1ccccc1)C1=CCOC1CC/C(=C/c1ccc(O)cc1Cl)CCC
InChIInChI=1S/C26H29ClO3/c1-3-7-20(16-21-11-12-22(28)17-25(21)27)10-13-26-24(14-15-29-26)19(2)18-30-23-8-5-4-6-9-23/h4-6,8-9,11-12,14,16-17,26,28H,2-3,7,10,13,15,18H2,1H3/b20-16+
InChIKeyOVYXZDRZRBRRDN-CAPFRKAQSA-N
XLogP6.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol?
The IUPAC name of 3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol (CID 23775761) is 3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol.
What is the SMILES notation for 3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol?
The canonical SMILES for 3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol is C=C(COc1ccccc1)C1=CCOC1CC/C(=C/c1ccc(O)cc1Cl)CCC.
What is the InChIKey of 3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol?
The InChIKey is OVYXZDRZRBRRDN-CAPFRKAQSA-N. The full InChI is InChI=1S/C26H29ClO3/c1-3-7-20(16-21-11-12-22(28)17-25(21)27)10-13-26-24(14-15-29-26)19(2)18-30-23-8-5-4-6-9-23/h4-6,8-9,11-12,14,16-17,26,28H,2-3,7,10,13,15,18H2,1H3/b20-16+.
What are the key properties of 3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol?
3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol has a molecular weight of 424.97 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol is sourced from PubChem (CID 23775761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).