2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C19H17Cl2NO3 — CID 88623397

IUPAC2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCOc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2C=O
InChIInChI=1S/C19H17Cl2NO3/c1-25-18-4-2-3-13-14(18)7-8-22(17(13)11-23)19(24)10-12-5-6-15(20)16(21)9-12/h2-6,9,11,17H,7-8,10H2,1H3
InChIKeyUXIBWUKUXJAXRU-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.87
Rot. Bonds4

About 2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 88623397) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID88623397
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Name2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCOc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2C=O
InChIInChI=1S/C19H17Cl2NO3/c1-25-18-4-2-3-13-14(18)7-8-22(17(13)11-23)19(24)10-12-5-6-15(20)16(21)9-12/h2-6,9,11,17H,7-8,10H2,1H3
InChIKeyUXIBWUKUXJAXRU-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 88623397) is 2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is COc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2C=O.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is UXIBWUKUXJAXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-25-18-4-2-3-13-14(18)7-8-22(17(13)11-23)19(24)10-12-5-6-15(20)16(21)9-12/h2-6,9,11,17H,7-8,10H2,1H3.
What are the key properties of 2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 378.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 88623397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).