(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate

C33H34O7 — CID 146668748

IUPAC(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)cc1C(=O)Oc1ccc(CCCCC)cc1
InChIInChI=1S/C33H34O7/c1-6-7-8-9-24-10-15-27(16-11-24)39-33(36)29-20-26(14-19-30(29)40-31(34)22(2)3)25-12-17-28(18-13-25)38-32(35)23(4)21-37-5/h10-20H,2,4,6-9,21H2,1,3,5H3
InChIKeyYWYRYVANAPPELM-UHFFFAOYSA-N
MW542.63 g/mol
LogP6.89
Rot. Bonds13

About (4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate

(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 146668748) has the molecular formula C33H34O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is (4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate
PubChem CID146668748
Molecular FormulaC33H34O7
Molecular Weight542.63 g/mol
Exact Mass542.23
IUPAC Name(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)cc1C(=O)Oc1ccc(CCCCC)cc1
InChIInChI=1S/C33H34O7/c1-6-7-8-9-24-10-15-27(16-11-24)39-33(36)29-20-26(14-19-30(29)40-31(34)22(2)3)25-12-17-28(18-13-25)38-32(35)23(4)21-37-5/h10-20H,2,4,6-9,21H2,1,3,5H3
InChIKeyYWYRYVANAPPELM-UHFFFAOYSA-N
XLogP6.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668717
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669097
[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669142
[4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667989
[4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate
CID 146668874
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 147073811
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667987
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667924

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of (4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate (CID 146668748) is (4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for (4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for (4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)cc1C(=O)Oc1ccc(CCCCC)cc1.
What is the InChIKey of (4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is YWYRYVANAPPELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O7/c1-6-7-8-9-24-10-15-27(16-11-24)39-33(36)29-20-26(14-19-30(29)40-31(34)22(2)3)25-12-17-28(18-13-25)38-32(35)23(4)21-37-5/h10-20H,2,4,6-9,21H2,1,3,5H3.
What are the key properties of (4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate?
(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 542.63 g/mol, XLogP of 6.89, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 146668748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).