(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone

C25H18ClFO3S — CID 129221183

IUPAC(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
SMILESC/C=C/c1ccc(Oc2c(C(=O)c3ccc(F)cc3Cl)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C25H18ClFO3S/c1-3-4-15-5-8-17(9-6-15)30-24-20-12-10-18(29-2)14-22(20)31-25(24)23(28)19-11-7-16(27)13-21(19)26/h3-14H,1-2H3/b4-3+
InChIKeyQZSOVMUGZWZMQL-ONEGZZNKSA-N
MW452.93 g/mol
LogP7.76
Rot. Bonds6

About (2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone

(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone (PubChem CID 129221183) has the molecular formula C25H18ClFO3S and a molecular weight of 452.93 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
PubChem CID129221183
Molecular FormulaC25H18ClFO3S
Molecular Weight452.93 g/mol
Exact Mass452.06
IUPAC Name(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
SMILESC/C=C/c1ccc(Oc2c(C(=O)c3ccc(F)cc3Cl)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C25H18ClFO3S/c1-3-4-15-5-8-17(9-6-15)30-24-20-12-10-18(29-2)14-22(20)31-25(24)23(28)19-11-7-16(27)13-21(19)26/h3-14H,1-2H3/b4-3+
InChIKeyQZSOVMUGZWZMQL-ONEGZZNKSA-N
XLogP7.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.93
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone (CID 129221183) is (2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone is C/C=C/c1ccc(Oc2c(C(=O)c3ccc(F)cc3Cl)sc3cc(OC)ccc23)cc1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone?
The InChIKey is QZSOVMUGZWZMQL-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H18ClFO3S/c1-3-4-15-5-8-17(9-6-15)30-24-20-12-10-18(29-2)14-22(20)31-25(24)23(28)19-11-7-16(27)13-21(19)26/h3-14H,1-2H3/b4-3+.
What are the key properties of (2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone?
(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone has a molecular weight of 452.93 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 129221183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).