[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate

C25H18O6 — CID 19167305

IUPAC[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2OC)c1
InChIInChI=1S/C25H18O6/c1-29-17-7-5-6-16(14-17)25(28)31-21-11-10-15(13-22(21)30-2)12-20-23(26)18-8-3-4-9-19(18)24(20)27/h3-14H,1-2H3
InChIKeyHAPBOQZNAJGPPO-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.39
Rot. Bonds5

About [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate

[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate (PubChem CID 19167305) has the molecular formula C25H18O6 and a molecular weight of 414.41 g/mol. Its IUPAC name is [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate
PubChem CID19167305
Molecular FormulaC25H18O6
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC Name[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2OC)c1
InChIInChI=1S/C25H18O6/c1-29-17-7-5-6-16(14-17)25(28)31-21-11-10-15(13-22(21)30-2)12-20-23(26)18-8-3-4-9-19(18)24(20)27/h3-14H,1-2H3
InChIKeyHAPBOQZNAJGPPO-UHFFFAOYSA-N
XLogP4.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', '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

[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 1295687
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 2299759
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 5191709
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 168599833
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19167312
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19167157
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 3449538
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate?
The IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate (CID 19167305) is [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2OC)c1.
What is the InChIKey of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate?
The InChIKey is HAPBOQZNAJGPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O6/c1-29-17-7-5-6-16(14-17)25(28)31-21-11-10-15(13-22(21)30-2)12-20-23(26)18-8-3-4-9-19(18)24(20)27/h3-14H,1-2H3.
What are the key properties of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate?
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate has a molecular weight of 414.41 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 19167305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).