dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate

C28H24O8 — CID 101114631

IUPACdimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=c1ccc(=C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H24O8/c1-33-25(29)23(26(30)34-2)21-13-15-22(16-14-21)24(27(31)35-17-19-9-5-3-6-10-19)28(32)36-18-20-11-7-4-8-12-20/h3-16H,17-18H2,1-2H3
InChIKeyGFZNXGRXGGDJAW-UHFFFAOYSA-N
MW488.49 g/mol
LogP1.82
Rot. Bonds8

About dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate

dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate (PubChem CID 101114631) has the molecular formula C28H24O8 and a molecular weight of 488.49 g/mol. Its IUPAC name is dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
PubChem CID101114631
Molecular FormulaC28H24O8
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Namedimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=c1ccc(=C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H24O8/c1-33-25(29)23(26(30)34-2)21-13-15-22(16-14-21)24(27(31)35-17-19-9-5-3-6-10-19)28(32)36-18-20-11-7-4-8-12-20/h3-16H,17-18H2,1-2H3
InChIKeyGFZNXGRXGGDJAW-UHFFFAOYSA-N
XLogP1.82
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 102242689
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
benzyl 2-chloro-2-oxoacetate
CID 11019858
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl acetate
CID 8785
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate?
The IUPAC name of dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate (CID 101114631) is dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate?
The canonical SMILES for dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate is COC(=O)C(C(=O)OC)=c1ccc(=C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate?
The InChIKey is GFZNXGRXGGDJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O8/c1-33-25(29)23(26(30)34-2)21-13-15-22(16-14-21)24(27(31)35-17-19-9-5-3-6-10-19)28(32)36-18-20-11-7-4-8-12-20/h3-16H,17-18H2,1-2H3.
What are the key properties of dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate?
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate has a molecular weight of 488.49 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate is sourced from PubChem (CID 101114631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).