methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate

C42H35BrO6 — CID 101377922

IUPACmethyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CCOC(c2ccc(C#CCOC(c3ccc(Br)cc3)c3ccc(OC)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H35BrO6/c1-45-38-24-18-34(19-25-38)40(48-28-5-7-31-10-14-36(15-11-31)42(44)47-3)32-12-8-30(9-13-32)6-4-29-49-41(33-16-22-37(43)23-17-33)35-20-26-39(46-2)27-21-35/h8-27,40-41H,28-29H2,1-3H3
InChIKeyOJGKMRWYHHBDPR-UHFFFAOYSA-N
MW715.64 g/mol
LogP8.57
Rot. Bonds11

About methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate

methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate (PubChem CID 101377922) has the molecular formula C42H35BrO6 and a molecular weight of 715.64 g/mol. Its IUPAC name is methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate
PubChem CID101377922
Molecular FormulaC42H35BrO6
Molecular Weight715.64 g/mol
Exact Mass714.16
IUPAC Namemethyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CCOC(c2ccc(C#CCOC(c3ccc(Br)cc3)c3ccc(OC)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H35BrO6/c1-45-38-24-18-34(19-25-38)40(48-28-5-7-31-10-14-36(15-11-31)42(44)47-3)32-12-8-30(9-13-32)6-4-29-49-41(33-16-22-37(43)23-17-33)35-20-26-39(46-2)27-21-35/h8-27,40-41H,28-29H2,1-3H3
InChIKeyOJGKMRWYHHBDPR-UHFFFAOYSA-N
XLogP8.57
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.64
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate with MolForge

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Related Compounds

ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate
CID 143474787
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
CID 2677913
methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate
CID 71419584
[1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate
CID 56963790
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate?
The IUPAC name of methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate (CID 101377922) is methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate is COC(=O)c1ccc(C#CCOC(c2ccc(C#CCOC(c3ccc(Br)cc3)c3ccc(OC)cc3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate?
The InChIKey is OJGKMRWYHHBDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BrO6/c1-45-38-24-18-34(19-25-38)40(48-28-5-7-31-10-14-36(15-11-31)42(44)47-3)32-12-8-30(9-13-32)6-4-29-49-41(33-16-22-37(43)23-17-33)35-20-26-39(46-2)27-21-35/h8-27,40-41H,28-29H2,1-3H3.
What are the key properties of methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate?
methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate has a molecular weight of 715.64 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate is sourced from PubChem (CID 101377922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).