2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate

C19H18O5 — CID 145318534

IUPAC2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate
SMILESC/C=C\C=C(/CC)OC(=O)c1ccc(C(=O)Oc2ccccc2)o1
InChIInChI=1S/C19H18O5/c1-3-5-9-14(4-2)22-18(20)16-12-13-17(24-16)19(21)23-15-10-7-6-8-11-15/h3,5-13H,4H2,1-2H3/b5-3-,14-9+
InChIKeyLAGOQLKFELNXNS-NUHYDXFESA-N
MW326.35 g/mol
LogP4.53
Rot. Bonds6

About 2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate

2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate (PubChem CID 145318534) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate
PubChem CID145318534
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate
SMILESC/C=C\C=C(/CC)OC(=O)c1ccc(C(=O)Oc2ccccc2)o1
InChIInChI=1S/C19H18O5/c1-3-5-9-14(4-2)22-18(20)16-12-13-17(24-16)19(21)23-15-10-7-6-8-11-15/h3,5-13H,4H2,1-2H3/b5-3-,14-9+
InChIKeyLAGOQLKFELNXNS-NUHYDXFESA-N
XLogP4.53
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
CID 145376986
1-oxopent-2-en-3-yl benzoate
CID 175289286
phenyl propanoate
CID 161258381
(4-phenylphenyl) 5-methylfuran-2-carboxylate
CID 16552041
(4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane
CID 144955249
CID 161494205
CID 161494205
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
phenyl N-[(1E,3E)-penta-1,3-dienyl]carbamate
CID 5384224
2-pent-2-en-3-yloxybenzoic acid
CID 91304181
phenyl 4-octadecylbenzoate
CID 23321542
(4-ethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097105
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634

Frequently Asked Questions

What is the IUPAC name of 2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate?
The IUPAC name of 2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate (CID 145318534) is 2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate.
What is the SMILES notation for 2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate?
The canonical SMILES for 2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate is C/C=C\C=C(/CC)OC(=O)c1ccc(C(=O)Oc2ccccc2)o1.
What is the InChIKey of 2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate?
The InChIKey is LAGOQLKFELNXNS-NUHYDXFESA-N. The full InChI is InChI=1S/C19H18O5/c1-3-5-9-14(4-2)22-18(20)16-12-13-17(24-16)19(21)23-15-10-7-6-8-11-15/h3,5-13H,4H2,1-2H3/b5-3-,14-9+.
What are the key properties of 2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate?
2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate has a molecular weight of 326.35 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate is sourced from PubChem (CID 145318534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).