2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid

C27H18Cl2N2O4 — CID 70681414

IUPAC2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C27H18Cl2N2O4/c28-22-11-5-16(13-23(22)29)6-12-24(32)31-19-9-7-17(8-10-19)27(35)26-21-4-2-1-3-20(21)18(15-30-26)14-25(33)34/h1-13,15H,14H2,(H,31,32)(H,33,34)/b12-6+
InChIKeyNDJTVHYLDHNDKQ-WUXMJOGZSA-N
MW505.36 g/mol
LogP6.05
Rot. Bonds7

About 2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 70681414) has the molecular formula C27H18Cl2N2O4 and a molecular weight of 505.36 g/mol. Its IUPAC name is 2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID70681414
Molecular FormulaC27H18Cl2N2O4
Molecular Weight505.36 g/mol
Exact Mass504.06
IUPAC Name2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C27H18Cl2N2O4/c28-22-11-5-16(13-23(22)29)6-12-24(32)31-19-9-7-17(8-10-19)27(35)26-21-4-2-1-3-20(21)18(15-30-26)14-25(33)34/h1-13,15H,14H2,(H,31,32)(H,33,34)/b12-6+
InChIKeyNDJTVHYLDHNDKQ-WUXMJOGZSA-N
XLogP6.05
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.36
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid (CID 70681414) is 2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is NDJTVHYLDHNDKQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C27H18Cl2N2O4/c28-22-11-5-16(13-23(22)29)6-12-24(32)31-19-9-7-17(8-10-19)27(35)26-21-4-2-1-3-20(21)18(15-30-26)14-25(33)34/h1-13,15H,14H2,(H,31,32)(H,33,34)/b12-6+.
What are the key properties of 2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 505.36 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 70681414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).