diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate

C41H58O7 — CID 101126500

IUPACdiheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C=C(C(=O)OCCCCCCC)C(=O)OCCCCCCC)cc2)cc1
InChIInChI=1S/C41H58O7/c1-4-7-10-13-16-17-30-45-36-25-20-34(21-26-36)24-29-39(42)48-37-27-22-35(23-28-37)33-38(40(43)46-31-18-14-11-8-5-2)41(44)47-32-19-15-12-9-6-3/h20-29,33H,4-19,30-32H2,1-3H3/b29-24+
InChIKeyWCHBKKLCHOLHPF-RMLRFSFXSA-N
MW662.91 g/mol
LogP10.46
Rot. Bonds26

About diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate

diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate (PubChem CID 101126500) has the molecular formula C41H58O7 and a molecular weight of 662.91 g/mol. Its IUPAC name is diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate.

Molecular Properties

Compound Namediheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
PubChem CID101126500
Molecular FormulaC41H58O7
Molecular Weight662.91 g/mol
Exact Mass662.42
IUPAC Namediheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C=C(C(=O)OCCCCCCC)C(=O)OCCCCCCC)cc2)cc1
InChIInChI=1S/C41H58O7/c1-4-7-10-13-16-17-30-45-36-25-20-34(21-26-36)24-29-39(42)48-37-27-22-35(23-28-37)33-38(40(43)46-31-18-14-11-8-5-2)41(44)47-32-19-15-12-9-6-3/h20-29,33H,4-19,30-32H2,1-3H3/b29-24+
InChIKeyWCHBKKLCHOLHPF-RMLRFSFXSA-N
XLogP10.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
CID 102208755

Frequently Asked Questions

What is the IUPAC name of diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate?
The IUPAC name of diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate (CID 101126500) is diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate.
What is the SMILES notation for diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate?
The canonical SMILES for diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate is CCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C=C(C(=O)OCCCCCCC)C(=O)OCCCCCCC)cc2)cc1.
What is the InChIKey of diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate?
The InChIKey is WCHBKKLCHOLHPF-RMLRFSFXSA-N. The full InChI is InChI=1S/C41H58O7/c1-4-7-10-13-16-17-30-45-36-25-20-34(21-26-36)24-29-39(42)48-37-27-22-35(23-28-37)33-38(40(43)46-31-18-14-11-8-5-2)41(44)47-32-19-15-12-9-6-3/h20-29,33H,4-19,30-32H2,1-3H3/b29-24+.
What are the key properties of diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate?
diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate has a molecular weight of 662.91 g/mol, XLogP of 10.46, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate is sourced from PubChem (CID 101126500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).