[4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

C41H42O6 — CID 134244664

IUPAC[4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC(=O)C(=C)CO)cc4)cc3CCCCCCC)cc2)cc1
InChIInChI=1S/C41H42O6/c1-4-5-6-7-8-9-36-26-37(35-20-24-39(25-21-35)47-41(45)30(3)28-43)17-16-34(36)15-12-31-10-13-32(14-11-31)33-18-22-38(23-19-33)46-40(44)29(2)27-42/h10-26,42-43H,2-9,27-28H2,1H3/b15-12+
InChIKeyRMIBIQPZXWCBRC-NTCAYCPXSA-N
MW630.78 g/mol
LogP8.61
Rot. Bonds16

About [4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

[4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134244664) has the molecular formula C41H42O6 and a molecular weight of 630.78 g/mol. Its IUPAC name is [4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134244664
Molecular FormulaC41H42O6
Molecular Weight630.78 g/mol
Exact Mass630.30
IUPAC Name[4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC(=O)C(=C)CO)cc4)cc3CCCCCCC)cc2)cc1
InChIInChI=1S/C41H42O6/c1-4-5-6-7-8-9-36-26-37(35-20-24-39(25-21-35)47-41(45)30(3)28-43)17-16-34(36)15-12-31-10-13-32(14-11-31)33-18-22-38(23-19-33)46-40(44)29(2)27-42/h10-26,42-43H,2-9,27-28H2,1H3/b15-12+
InChIKeyRMIBIQPZXWCBRC-NTCAYCPXSA-N
XLogP8.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
[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
[3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate
CID 67462765
[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245679
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245895
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667924
[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
2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[4-[2-[4-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethenyl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123832277

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (CID 134244664) is [4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC(=O)C(=C)CO)cc4)cc3CCCCCCC)cc2)cc1.
What is the InChIKey of [4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is RMIBIQPZXWCBRC-NTCAYCPXSA-N. The full InChI is InChI=1S/C41H42O6/c1-4-5-6-7-8-9-36-26-37(35-20-24-39(25-21-35)47-41(45)30(3)28-43)17-16-34(36)15-12-31-10-13-32(14-11-31)33-18-22-38(23-19-33)46-40(44)29(2)27-42/h10-26,42-43H,2-9,27-28H2,1H3/b15-12+.
What are the key properties of [4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
[4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 630.78 g/mol, XLogP of 8.61, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134244664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).