prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate

C18H14Br2O4 — CID 91683862

IUPACprop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
SMILESC#CCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C18H14Br2O4/c1-3-8-23-18(21)13-9-15(20)17(16(10-13)22-2)24-11-12-4-6-14(19)7-5-12/h1,4-7,9-10H,8,11H2,2H3
InChIKeyDQEYRDWZXOCDAY-UHFFFAOYSA-N
MW454.11 g/mol
LogP4.59
Rot. Bonds6

About prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate

prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate (PubChem CID 91683862) has the molecular formula C18H14Br2O4 and a molecular weight of 454.11 g/mol. Its IUPAC name is prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
PubChem CID91683862
Molecular FormulaC18H14Br2O4
Molecular Weight454.11 g/mol
Exact Mass451.93
IUPAC Nameprop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
SMILESC#CCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C18H14Br2O4/c1-3-8-23-18(21)13-9-15(20)17(16(10-13)22-2)24-11-12-4-6-14(19)7-5-12/h1,4-7,9-10H,8,11H2,2H3
InChIKeyDQEYRDWZXOCDAY-UHFFFAOYSA-N
XLogP4.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.11
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
CID 91679930
prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate
CID 91683339
prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate
CID 91686011
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate
CID 91683409
(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126187152
prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 47139600
methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
CID 57467636
3-bromo-N-(4-ethylphenyl)-5-methoxy-4-[(4-methylphenyl)methoxy]benzamide
CID 5178991
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
CID 9201420
(E)-2-acetamido-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210607

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate?
The IUPAC name of prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate (CID 91683862) is prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate.
What is the SMILES notation for prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate?
The canonical SMILES for prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate is C#CCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate?
The InChIKey is DQEYRDWZXOCDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2O4/c1-3-8-23-18(21)13-9-15(20)17(16(10-13)22-2)24-11-12-4-6-14(19)7-5-12/h1,4-7,9-10H,8,11H2,2H3.
What are the key properties of prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate?
prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate has a molecular weight of 454.11 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate is sourced from PubChem (CID 91683862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).