methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate

C34H32O8 — CID 163401735

IUPACmethyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C)c4)cc3)cc2)ccc1C=O.COC=O
InChIInChI=1S/C32H28O6.C2H4O2/c1-21-17-28(11-5-22(21)19-33)37-26-13-7-24(8-14-26)32(2,3)25-9-15-27(16-10-25)38-29-12-6-23(20-34)30(18-29)31(35)36-4;1-4-2-3/h5-20H,1-4H3;2H,1H3
InChIKeyXOPKVKFGVYYKIT-UHFFFAOYSA-N
MW568.62 g/mol
LogP7.11
Rot. Bonds10

About methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate

methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate (PubChem CID 163401735) has the molecular formula C34H32O8 and a molecular weight of 568.62 g/mol. Its IUPAC name is methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate
PubChem CID163401735
Molecular FormulaC34H32O8
Molecular Weight568.62 g/mol
Exact Mass568.21
IUPAC Namemethyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C)c4)cc3)cc2)ccc1C=O.COC=O
InChIInChI=1S/C32H28O6.C2H4O2/c1-21-17-28(11-5-22(21)19-33)37-26-13-7-24(8-14-26)32(2,3)25-9-15-27(16-10-25)38-29-12-6-23(20-34)30(18-29)31(35)36-4;1-4-2-3/h5-20H,1-4H3;2H,1H3
InChIKeyXOPKVKFGVYYKIT-UHFFFAOYSA-N
XLogP7.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate with MolForge

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Related Compounds

methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
CID 135375152
methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate
CID 171810853
4-(4-ethylphenoxy)-2-methylbenzaldehyde
CID 63534458
5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide
CID 88854026
methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
CID 59575412
1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate
CID 166171275
2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde
CID 173118592
[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate
CID 143099401
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate
CID 63423501
methyl 6-tert-butyl-3-formylazulene-1-carboxylate
CID 15440525
2-formyl-N-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]benzamide;2-formyl-N-methyl-5-[4-[2-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]benzamide;methane
CID 158062740

Frequently Asked Questions

What is the IUPAC name of methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate?
The IUPAC name of methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate (CID 163401735) is methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate.
What is the SMILES notation for methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate?
The canonical SMILES for methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate is COC(=O)c1cc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C)c4)cc3)cc2)ccc1C=O.COC=O.
What is the InChIKey of methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate?
The InChIKey is XOPKVKFGVYYKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O6.C2H4O2/c1-21-17-28(11-5-22(21)19-33)37-26-13-7-24(8-14-26)32(2,3)25-9-15-27(16-10-25)38-29-12-6-23(20-34)30(18-29)31(35)36-4;1-4-2-3/h5-20H,1-4H3;2H,1H3.
What are the key properties of methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate?
methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate has a molecular weight of 568.62 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate is sourced from PubChem (CID 163401735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).