bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate

C43H38O11 — CID 90151087

IUPACbis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate
SMILESCOc1cc(COc2ccccc2OOC(=O)OOc2ccccc2OCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C43H38O11/c1-45-41-25-33(21-23-37(41)47-27-31-13-5-3-6-14-31)29-49-35-17-9-11-19-39(35)51-53-43(44)54-52-40-20-12-10-18-36(40)50-30-34-22-24-38(42(26-34)46-2)48-28-32-15-7-4-8-16-32/h3-26H,27-30H2,1-2H3
InChIKeyCZIVCNNJRYTCNS-UHFFFAOYSA-N
MW730.77 g/mol
LogP9.46
Rot. Bonds18

About bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate

bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate (PubChem CID 90151087) has the molecular formula C43H38O11 and a molecular weight of 730.77 g/mol. Its IUPAC name is bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate.

Molecular Properties

Compound Namebis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate
PubChem CID90151087
Molecular FormulaC43H38O11
Molecular Weight730.77 g/mol
Exact Mass730.24
IUPAC Namebis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate
SMILESCOc1cc(COc2ccccc2OOC(=O)OOc2ccccc2OCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C43H38O11/c1-45-41-25-33(21-23-37(41)47-27-31-13-5-3-6-14-31)29-49-35-17-9-11-19-39(35)51-53-43(44)54-52-40-20-12-10-18-36(40)50-30-34-22-24-38(42(26-34)46-2)48-28-32-15-7-4-8-16-32/h3-26H,27-30H2,1-2H3
InChIKeyCZIVCNNJRYTCNS-UHFFFAOYSA-N
XLogP9.46
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.77
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196715
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
CID 82185007
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387

Frequently Asked Questions

What is the IUPAC name of bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate?
The IUPAC name of bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate (CID 90151087) is bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate.
What is the SMILES notation for bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate?
The canonical SMILES for bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate is COc1cc(COc2ccccc2OOC(=O)OOc2ccccc2OCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate?
The InChIKey is CZIVCNNJRYTCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38O11/c1-45-41-25-33(21-23-37(41)47-27-31-13-5-3-6-14-31)29-49-35-17-9-11-19-39(35)51-53-43(44)54-52-40-20-12-10-18-36(40)50-30-34-22-24-38(42(26-34)46-2)48-28-32-15-7-4-8-16-32/h3-26H,27-30H2,1-2H3.
What are the key properties of bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate?
bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate has a molecular weight of 730.77 g/mol, XLogP of 9.46, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate is sourced from PubChem (CID 90151087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).