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

C18H14BrIO4 — CID 91683339

IUPACprop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate
SMILESC#CCOC(=O)c1cc(I)c(OCc2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C18H14BrIO4/c1-3-7-23-18(21)13-9-15(20)17(16(10-13)22-2)24-11-12-5-4-6-14(19)8-12/h1,4-6,8-10H,7,11H2,2H3
InChIKeyAVDUMRDTWBUSGZ-UHFFFAOYSA-N
MW501.11 g/mol
LogP4.43
Rot. Bonds6

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

prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate (PubChem CID 91683339) has the molecular formula C18H14BrIO4 and a molecular weight of 501.11 g/mol. Its IUPAC name is prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate
PubChem CID91683339
Molecular FormulaC18H14BrIO4
Molecular Weight501.11 g/mol
Exact Mass499.91
IUPAC Nameprop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate
SMILESC#CCOC(=O)c1cc(I)c(OCc2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C18H14BrIO4/c1-3-7-23-18(21)13-9-15(20)17(16(10-13)22-2)24-11-12-5-4-6-14(19)8-12/h1,4-6,8-10H,7,11H2,2H3
InChIKeyAVDUMRDTWBUSGZ-UHFFFAOYSA-N
XLogP4.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.11
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid
CID 91683343
prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
CID 91683862
prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate
CID 91683305
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
[4-[(3-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methanamine
CID 60889253
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine
CID 91683272
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542
3-iodo-5-methoxy-N-methyl-4-phenylmethoxybenzamide
CID 2222138
prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate
CID 91682338

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate?
The IUPAC name of prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate (CID 91683339) is prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate.
What is the SMILES notation for prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate?
The canonical SMILES for prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate is C#CCOC(=O)c1cc(I)c(OCc2cccc(Br)c2)c(OC)c1.
What is the InChIKey of prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate?
The InChIKey is AVDUMRDTWBUSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrIO4/c1-3-7-23-18(21)13-9-15(20)17(16(10-13)22-2)24-11-12-5-4-6-14(19)8-12/h1,4-6,8-10H,7,11H2,2H3.
What are the key properties of prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate?
prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate has a molecular weight of 501.11 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate is sourced from PubChem (CID 91683339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).