4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate

C23H15O7- — CID 6959123

IUPAC4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)[O-])ccc1-c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)o1
InChIInChI=1S/C23H16O7/c1-13-11-15(20(24)25)7-9-17(13)19-10-8-16(28-19)12-18-21(26)29-23(30-22(18)27)14-5-3-2-4-6-14/h2-12,23H,1H3,(H,24,25)/p-1/b18-12-
InChIKeyBRVJEYRLPINJLX-PDGQHHTCSA-M
MW403.37 g/mol
LogP2.80
Rot. Bonds4

About 4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate

4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 6959123) has the molecular formula C23H15O7- and a molecular weight of 403.37 g/mol. Its IUPAC name is 4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Name4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
PubChem CID6959123
Molecular FormulaC23H15O7-
Molecular Weight403.37 g/mol
Exact Mass403.08
IUPAC Name4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)[O-])ccc1-c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)o1
InChIInChI=1S/C23H16O7/c1-13-11-15(20(24)25)7-9-17(13)19-10-8-16(28-19)12-18-21(26)29-23(30-22(18)27)14-5-3-2-4-6-14/h2-12,23H,1H3,(H,24,25)/p-1/b18-12-
InChIKeyBRVJEYRLPINJLX-PDGQHHTCSA-M
XLogP2.80
TPSA105.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The IUPAC name of 4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate (CID 6959123) is 4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate.
What is the SMILES notation for 4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The canonical SMILES for 4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate is Cc1cc(C(=O)[O-])ccc1-c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)o1.
What is the InChIKey of 4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The InChIKey is BRVJEYRLPINJLX-PDGQHHTCSA-M. The full InChI is InChI=1S/C23H16O7/c1-13-11-15(20(24)25)7-9-17(13)19-10-8-16(28-19)12-18-21(26)29-23(30-22(18)27)14-5-3-2-4-6-14/h2-12,23H,1H3,(H,24,25)/p-1/b18-12-.
What are the key properties of 4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 403.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 6959123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).