3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride

C42H29Cl7O6 — CID 160785907

IUPAC3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride
SMILESO=C(Cl)c1ccc(OCc2ccccc2)cc1.O=C(Cl)c1cccc(OCc2c(Cl)cccc2Cl)c1.O=C(Cl)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/2C14H9Cl3O2.C14H11ClO2/c15-12-5-2-6-13(16)11(12)8-19-10-4-1-3-9(7-10)14(17)18;15-12-5-4-9(6-13(12)16)8-19-11-3-1-2-10(7-11)14(17)18;15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h2*1-7H,8H2;1-9H,10H2
InChIKeySBEXIUACQICLQZ-UHFFFAOYSA-N
MW877.86 g/mol
LogP13.55
Rot. Bonds12

About 3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride

3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride (PubChem CID 160785907) has the molecular formula C42H29Cl7O6 and a molecular weight of 877.86 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride
PubChem CID160785907
Molecular FormulaC42H29Cl7O6
Molecular Weight877.86 g/mol
Exact Mass873.98
IUPAC Name3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride
SMILESO=C(Cl)c1ccc(OCc2ccccc2)cc1.O=C(Cl)c1cccc(OCc2c(Cl)cccc2Cl)c1.O=C(Cl)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/2C14H9Cl3O2.C14H11ClO2/c15-12-5-2-6-13(16)11(12)8-19-10-4-1-3-9(7-10)14(17)18;15-12-5-4-9(6-13(12)16)8-19-11-3-1-2-10(7-11)14(17)18;15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h2*1-7H,8H2;1-9H,10H2
InChIKeySBEXIUACQICLQZ-UHFFFAOYSA-N
XLogP13.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.86
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]phenyl]methanone
CID 50906466
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
3-[(3,4-dichlorophenyl)methoxy]benzohydrazide
CID 91682824
N-(3,4-dichlorophenyl)-3-phenylmethoxybenzamide
CID 17148514
3-[(3,4-dichlorophenyl)methoxy]-N-ethylbenzamide
CID 8814822
3-[(3,4-dichlorophenoxy)methyl]benzohydrazide
CID 63575567
2-chloro-5-(phenoxymethyl)benzoic acid
CID 117221772
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
3-[(3,4-dichlorophenyl)methoxy]-N-(4-ethylphenyl)benzamide
CID 8814622
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878
2-(4-chlorophenoxy)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethanone
CID 2801382
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 8815270

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride?
The IUPAC name of 3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride (CID 160785907) is 3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride is O=C(Cl)c1ccc(OCc2ccccc2)cc1.O=C(Cl)c1cccc(OCc2c(Cl)cccc2Cl)c1.O=C(Cl)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride?
The InChIKey is SBEXIUACQICLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H9Cl3O2.C14H11ClO2/c15-12-5-2-6-13(16)11(12)8-19-10-4-1-3-9(7-10)14(17)18;15-12-5-4-9(6-13(12)16)8-19-11-3-1-2-10(7-11)14(17)18;15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h2*1-7H,8H2;1-9H,10H2.
What are the key properties of 3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride?
3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride has a molecular weight of 877.86 g/mol, XLogP of 13.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride is sourced from PubChem (CID 160785907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).