2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid

C19H17BrO4S — CID 18271783

IUPAC2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1CSCC(=O)O
InChIInChI=1S/C19H17BrO4S/c1-24-18-8-6-14(10-15(18)11-25-12-19(22)23)17(21)7-5-13-3-2-4-16(20)9-13/h2-10H,11-12H2,1H3,(H,22,23)/b7-5+
InChIKeyMMWXRGCMDJEIIM-FNORWQNLSA-N
MW421.31 g/mol
LogP4.67
Rot. Bonds8

About 2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid

2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid (PubChem CID 18271783) has the molecular formula C19H17BrO4S and a molecular weight of 421.31 g/mol. Its IUPAC name is 2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
PubChem CID18271783
Molecular FormulaC19H17BrO4S
Molecular Weight421.31 g/mol
Exact Mass420.00
IUPAC Name2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1CSCC(=O)O
InChIInChI=1S/C19H17BrO4S/c1-24-18-8-6-14(10-15(18)11-25-12-19(22)23)17(21)7-5-13-3-2-4-16(20)9-13/h2-10H,11-12H2,1H3,(H,22,23)/b7-5+
InChIKeyMMWXRGCMDJEIIM-FNORWQNLSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 16564086
2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560821
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 9037385
2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560822
2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7504593
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7598200
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566786
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564846
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570994
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19550945

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid (CID 18271783) is 2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid is COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1CSCC(=O)O.
What is the InChIKey of 2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
The InChIKey is MMWXRGCMDJEIIM-FNORWQNLSA-N. The full InChI is InChI=1S/C19H17BrO4S/c1-24-18-8-6-14(10-15(18)11-25-12-19(22)23)17(21)7-5-13-3-2-4-16(20)9-13/h2-10H,11-12H2,1H3,(H,22,23)/b7-5+.
What are the key properties of 2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid has a molecular weight of 421.31 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 18271783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).