benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate

C29H24FN3O6 — CID 118460255

IUPACbenzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate
SMILESCOc1ccc(COc2cc(C(=O)On3nnc4ccccc43)cc(F)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H24FN3O6/c1-35-22-11-7-19(8-12-22)17-37-27-16-21(29(34)39-33-26-6-4-3-5-25(26)31-32-33)15-24(30)28(27)38-18-20-9-13-23(36-2)14-10-20/h3-16H,17-18H2,1-2H3
InChIKeyVRFONMQQQHSDKR-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.01
Rot. Bonds10

About benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate

benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate (PubChem CID 118460255) has the molecular formula C29H24FN3O6 and a molecular weight of 529.52 g/mol. Its IUPAC name is benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate
PubChem CID118460255
Molecular FormulaC29H24FN3O6
Molecular Weight529.52 g/mol
Exact Mass529.16
IUPAC Namebenzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate
SMILESCOc1ccc(COc2cc(C(=O)On3nnc4ccccc43)cc(F)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H24FN3O6/c1-35-22-11-7-19(8-12-22)17-37-27-16-21(29(34)39-33-26-6-4-3-5-25(26)31-32-33)15-24(30)28(27)38-18-20-9-13-23(36-2)14-10-20/h3-16H,17-18H2,1-2H3
InChIKeyVRFONMQQQHSDKR-UHFFFAOYSA-N
XLogP5.01
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1H-Benzotriazol-1-yl 4-methoxybenzoate
CID 20655275
Benzotriazol-1-yl 3,4,5-trimethoxybenzoate
CID 50898980
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 44294711
Benzotriazol-1-yl 3,5-dimethoxybenzoate
CID 50898981
(6-Methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate
CID 50898983
2-(Benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate
CID 127034878
3-(Benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate
CID 127035075
Benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate
CID 11167476
3-(2,1,3-Benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one
CID 139891665
Benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate
CID 142716206
Benzotriazol-1-yl 4-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate
CID 150073658
Benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate
CID 151673139

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate?
The IUPAC name of benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate (CID 118460255) is benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate.
What is the SMILES notation for benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate?
The canonical SMILES for benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate is COc1ccc(COc2cc(C(=O)On3nnc4ccccc43)cc(F)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate?
The InChIKey is VRFONMQQQHSDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O6/c1-35-22-11-7-19(8-12-22)17-37-27-16-21(29(34)39-33-26-6-4-3-5-25(26)31-32-33)15-24(30)28(27)38-18-20-9-13-23(36-2)14-10-20/h3-16H,17-18H2,1-2H3.
What are the key properties of benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate?
benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate has a molecular weight of 529.52 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 118460255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).