methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate

C28H33IO7 — CID 172518349

IUPACmethyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate
SMILESC=Cc1ccc(OCOCCOc2cc(I)ccc2C(=O)OC2(CC)CCCCC2)c(C(=O)OC)c1
InChIInChI=1S/C28H33IO7/c1-4-20-9-12-24(23(17-20)26(30)32-3)35-19-33-15-16-34-25-18-21(29)10-11-22(25)27(31)36-28(5-2)13-7-6-8-14-28/h4,9-12,17-18H,1,5-8,13-16,19H2,2-3H3
InChIKeyDYDXFARACMYZQR-UHFFFAOYSA-N
MW608.47 g/mol
LogP6.42
Rot. Bonds12

About methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate

methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate (PubChem CID 172518349) has the molecular formula C28H33IO7 and a molecular weight of 608.47 g/mol. Its IUPAC name is methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate
PubChem CID172518349
Molecular FormulaC28H33IO7
Molecular Weight608.47 g/mol
Exact Mass608.13
IUPAC Namemethyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate
SMILESC=Cc1ccc(OCOCCOc2cc(I)ccc2C(=O)OC2(CC)CCCCC2)c(C(=O)OC)c1
InChIInChI=1S/C28H33IO7/c1-4-20-9-12-24(23(17-20)26(30)32-3)35-19-33-15-16-34-25-18-21(29)10-11-22(25)27(31)36-28(5-2)13-7-6-8-14-28/h4,9-12,17-18H,1,5-8,13-16,19H2,2-3H3
InChIKeyDYDXFARACMYZQR-UHFFFAOYSA-N
XLogP6.42
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.47
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate with MolForge

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Related Compounds

(1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate
CID 172518364
methyl 5-iodo-2-propoxybenzoate
CID 69136629
(1-methylcyclopentyl) 4-ethenyl-2-methoxybenzoate
CID 170048804
methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate
CID 67324883
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252
(1-ethylcyclopentyl) 3-ethenyl-5-hydroxybenzoate
CID 164960055
methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756523
bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
methyl 2-(cyclopropylmethoxy)-5-iodobenzoate
CID 59193408
methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate
CID 100751768
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 5-ethenyl-2-methylbenzoate
CID 10702422

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate?
The IUPAC name of methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate (CID 172518349) is methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate.
What is the SMILES notation for methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate?
The canonical SMILES for methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate is C=Cc1ccc(OCOCCOc2cc(I)ccc2C(=O)OC2(CC)CCCCC2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate?
The InChIKey is DYDXFARACMYZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33IO7/c1-4-20-9-12-24(23(17-20)26(30)32-3)35-19-33-15-16-34-25-18-21(29)10-11-22(25)27(31)36-28(5-2)13-7-6-8-14-28/h4,9-12,17-18H,1,5-8,13-16,19H2,2-3H3.
What are the key properties of methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate?
methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate has a molecular weight of 608.47 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate is sourced from PubChem (CID 172518349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).