ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate

C26H23Cl2N3O4 — CID 76653390

IUPACethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)c(Cl)c1
InChIInChI=1S/C26H23Cl2N3O4/c1-2-33-26(32)13-9-18-8-11-24(20(28)16-18)34-14-5-15-35-25-12-10-19(27)17-23(25)31-29-21-6-3-4-7-22(21)30-31/h3-4,6-13,16-17H,2,5,14-15H2,1H3
InChIKeyDECAIRGHEOFSCT-UHFFFAOYSA-N
MW512.39 g/mol
LogP6.15
Rot. Bonds10

About ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate

ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate (PubChem CID 76653390) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate
PubChem CID76653390
Molecular FormulaC26H23Cl2N3O4
Molecular Weight512.39 g/mol
Exact Mass511.11
IUPAC Nameethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)c(Cl)c1
InChIInChI=1S/C26H23Cl2N3O4/c1-2-33-26(32)13-9-18-8-11-24(20(28)16-18)34-14-5-15-35-25-12-10-19(27)17-23(25)31-29-21-6-3-4-7-22(21)30-31/h3-4,6-13,16-17H,2,5,14-15H2,1H3
InChIKeyDECAIRGHEOFSCT-UHFFFAOYSA-N
XLogP6.15
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
CID 89135065
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
2-[[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]methoxy]acetic acid
CID 68701498
ethyl (E)-3-[3,4-bis(2-fluoroethoxy)phenyl]prop-2-enoate
CID 134093301
ethyl (E)-3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169268161
ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]prop-2-enoate
CID 66907011
ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
CID 169480260
2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid
CID 11662712
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate (CID 76653390) is ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)c(Cl)c1.
What is the InChIKey of ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate?
The InChIKey is DECAIRGHEOFSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c1-2-33-26(32)13-9-18-8-11-24(20(28)16-18)34-14-5-15-35-25-12-10-19(27)17-23(25)31-29-21-6-3-4-7-22(21)30-31/h3-4,6-13,16-17H,2,5,14-15H2,1H3.
What are the key properties of ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate?
ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate has a molecular weight of 512.39 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate is sourced from PubChem (CID 76653390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).