[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C26H17ClO5 — CID 19167312

IUPAC[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C26H17ClO5/c1-31-23-15-17(14-21-25(29)19-4-2-3-5-20(19)26(21)30)8-12-22(23)32-24(28)13-9-16-6-10-18(27)11-7-16/h2-15H,1H3/b13-9+
InChIKeyGMCIHNFNBBXBMJ-UKTHLTGXSA-N
MW444.87 g/mol
LogP5.43
Rot. Bonds5

About [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 19167312) has the molecular formula C26H17ClO5 and a molecular weight of 444.87 g/mol. Its IUPAC name is [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID19167312
Molecular FormulaC26H17ClO5
Molecular Weight444.87 g/mol
Exact Mass444.08
IUPAC Name[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C26H17ClO5/c1-31-23-15-17(14-21-25(29)19-4-2-3-5-20(19)26(21)30)8-12-22(23)32-24(28)13-9-16-6-10-18(27)11-7-16/h2-15H,1H3/b13-9+
InChIKeyGMCIHNFNBBXBMJ-UKTHLTGXSA-N
XLogP5.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19167305
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39114230
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19167157
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 19167312) is [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is GMCIHNFNBBXBMJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H17ClO5/c1-31-23-15-17(14-21-25(29)19-4-2-3-5-20(19)26(21)30)8-12-22(23)32-24(28)13-9-16-6-10-18(27)11-7-16/h2-15H,1H3/b13-9+.
What are the key properties of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 444.87 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 19167312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).