[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate

C27H24O8 — CID 90268522

IUPAC[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1OC
InChIInChI=1S/C27H24O8/c1-4-18-6-11-21(12-7-18)34-26(29)19-8-13-22(14-9-19)35-27(30)20-10-15-23(24(16-20)31-3)32-17-33-25(28)5-2/h5-16H,2,4,17H2,1,3H3
InChIKeyHIQSNRLDIRLHNT-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.76
Rot. Bonds10

About [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate

[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 90268522) has the molecular formula C27H24O8 and a molecular weight of 476.48 g/mol. Its IUPAC name is [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID90268522
Molecular FormulaC27H24O8
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1OC
InChIInChI=1S/C27H24O8/c1-4-18-6-11-21(12-7-18)34-26(29)19-8-13-22(14-9-19)35-27(30)20-10-15-23(24(16-20)31-3)32-17-33-25(28)5-2/h5-16H,2,4,17H2,1,3H3
InChIKeyHIQSNRLDIRLHNT-UHFFFAOYSA-N
XLogP4.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate
CID 90268492
[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
CID 59181128
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[3-methoxy-4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59181053
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate (CID 90268522) is [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1OC.
What is the InChIKey of [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is HIQSNRLDIRLHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O8/c1-4-18-6-11-21(12-7-18)34-26(29)19-8-13-22(14-9-19)35-27(30)20-10-15-23(24(16-20)31-3)32-17-33-25(28)5-2/h5-16H,2,4,17H2,1,3H3.
What are the key properties of [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate?
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 476.48 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 90268522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).