[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate

C32H24O6 — CID 19167157

IUPAC[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)COc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H24O6/c1-20-7-10-22(11-8-20)23-12-14-24(15-13-23)37-19-30(33)38-28-16-9-21(18-29(28)36-2)17-27-31(34)25-5-3-4-6-26(25)32(27)35/h3-18H,19H2,1-2H3
InChIKeyRHAFAMYFPPPOPT-UHFFFAOYSA-N
MW504.54 g/mol
LogP6.12
Rot. Bonds7

About [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate

[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate (PubChem CID 19167157) has the molecular formula C32H24O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate.

Molecular Properties

Compound Name[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate
PubChem CID19167157
Molecular FormulaC32H24O6
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)COc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H24O6/c1-20-7-10-22(11-8-20)23-12-14-24(15-13-23)37-19-30(33)38-28-16-9-21(18-29(28)36-2)17-27-31(34)25-5-3-4-6-26(25)32(27)35/h3-18H,19H2,1-2H3
InChIKeyRHAFAMYFPPPOPT-UHFFFAOYSA-N
XLogP6.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 56.12
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

[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19167327
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 27112646
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19167305
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 19171208
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19179553
[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-phenylphenoxy)acetate
CID 19171263
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 1209403
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 5202902
N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 1020513
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate?
The IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate (CID 19167157) is [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate.
What is the SMILES notation for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate?
The canonical SMILES for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate is COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)COc1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate?
The InChIKey is RHAFAMYFPPPOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O6/c1-20-7-10-22(11-8-20)23-12-14-24(15-13-23)37-19-30(33)38-28-16-9-21(18-29(28)36-2)17-27-31(34)25-5-3-4-6-26(25)32(27)35/h3-18H,19H2,1-2H3.
What are the key properties of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate?
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate has a molecular weight of 504.54 g/mol, XLogP of 6.12, 7 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] 2-[4-(4-methylphenyl)phenoxy]acetate is sourced from PubChem (CID 19167157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).