ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate

C19H19IN4O4 — CID 23019881

IUPACethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(I)cc(-c2nnnn2Cc2ccc(OC)cc2)c1
InChIInChI=1S/C19H19IN4O4/c1-3-27-18(25)12-28-17-9-14(8-15(20)10-17)19-21-22-23-24(19)11-13-4-6-16(26-2)7-5-13/h4-10H,3,11-12H2,1-2H3
InChIKeyQPVKDPJCHBCAGS-UHFFFAOYSA-N
MW494.29 g/mol
LogP2.94
Rot. Bonds8

About ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate

ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate (PubChem CID 23019881) has the molecular formula C19H19IN4O4 and a molecular weight of 494.29 g/mol. Its IUPAC name is ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate
PubChem CID23019881
Molecular FormulaC19H19IN4O4
Molecular Weight494.29 g/mol
Exact Mass494.05
IUPAC Nameethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(I)cc(-c2nnnn2Cc2ccc(OC)cc2)c1
InChIInChI=1S/C19H19IN4O4/c1-3-27-18(25)12-28-17-9-14(8-15(20)10-17)19-21-22-23-24(19)11-13-4-6-16(26-2)7-5-13/h4-10H,3,11-12H2,1-2H3
InChIKeyQPVKDPJCHBCAGS-UHFFFAOYSA-N
XLogP2.94
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate
CID 1479536
2-amino-5-iodo-N-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide
CID 139773748
5-[4-(difluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole
CID 154721135
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69020309
5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1H-indole
CID 155934782
ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate
CID 54419601
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate
CID 69189007
ethyl 2-(3-methoxy-5-methylphenoxy)acetate
CID 59177445
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate (CID 23019881) is ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate is CCOC(=O)COc1cc(I)cc(-c2nnnn2Cc2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate?
The InChIKey is QPVKDPJCHBCAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN4O4/c1-3-27-18(25)12-28-17-9-14(8-15(20)10-17)19-21-22-23-24(19)11-13-4-6-16(26-2)7-5-13/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate?
ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate has a molecular weight of 494.29 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-iodo-5-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]acetate is sourced from PubChem (CID 23019881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).