[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

C37H40O8 — CID 134245993

IUPAC[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCOc1cc(OCOC(=O)C(=C)CO)cc(-c2ccc(C#Cc3ccc(CCCCCCC)cc3)cc2)c1
InChIInChI=1S/C37H40O8/c1-4-5-6-7-8-9-29-10-12-30(13-11-29)14-15-31-16-18-32(19-17-31)33-20-34(42-25-44-36(40)27(2)23-38)22-35(21-33)43-26-45-37(41)28(3)24-39/h10-13,16-22,38-39H,2-9,23-26H2,1H3
InChIKeyNPMVPHBWNHQHMB-UHFFFAOYSA-N
MW612.72 g/mol
LogP6.12
Rot. Bonds17

About [3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245993) has the molecular formula C37H40O8 and a molecular weight of 612.72 g/mol. Its IUPAC name is [3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID134245993
Molecular FormulaC37H40O8
Molecular Weight612.72 g/mol
Exact Mass612.27
IUPAC Name[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCOc1cc(OCOC(=O)C(=C)CO)cc(-c2ccc(C#Cc3ccc(CCCCCCC)cc3)cc2)c1
InChIInChI=1S/C37H40O8/c1-4-5-6-7-8-9-29-10-12-30(13-11-29)14-15-31-16-18-32(19-17-31)33-20-34(42-25-44-36(40)27(2)23-38)22-35(21-33)43-26-45-37(41)28(3)24-39/h10-13,16-22,38-39H,2-9,23-26H2,1H3
InChIKeyNPMVPHBWNHQHMB-UHFFFAOYSA-N
XLogP6.12
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[2-[4-(3-fluoropropyl)phenyl]ethynyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245996
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245895
[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245679
2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820
[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 161330207
[3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol
CID 145275873
[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 160729976
2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134246035
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate
CID 144648402
2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247664
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate (CID 134245993) is [3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCOc1cc(OCOC(=O)C(=C)CO)cc(-c2ccc(C#Cc3ccc(CCCCCCC)cc3)cc2)c1.
What is the InChIKey of [3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is NPMVPHBWNHQHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O8/c1-4-5-6-7-8-9-29-10-12-30(13-11-29)14-15-31-16-18-32(19-17-31)33-20-34(42-25-44-36(40)27(2)23-38)22-35(21-33)43-26-45-37(41)28(3)24-39/h10-13,16-22,38-39H,2-9,23-26H2,1H3.
What are the key properties of [3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 612.72 g/mol, XLogP of 6.12, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).