(1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline

C29H30ClNO3 — CID 155017397

IUPAC(1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline
SMILESCOc1c(OCc2ccccc2)ccc2c1CCN/C2=C(C)\C(=C/CCl)OCc1ccccc1
InChIInChI=1S/C29H30ClNO3/c1-21(26(15-17-30)33-19-22-9-5-3-6-10-22)28-24-13-14-27(29(32-2)25(24)16-18-31-28)34-20-23-11-7-4-8-12-23/h3-15,31H,16-20H2,1-2H3/b26-15+,28-21-
InChIKeyBGLUBWOKSMWTNH-BLRGYFEDSA-N
MW476.02 g/mol
LogP6.49
Rot. Bonds9

About (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline

(1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline (PubChem CID 155017397) has the molecular formula C29H30ClNO3 and a molecular weight of 476.02 g/mol. Its IUPAC name is (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name(1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline
PubChem CID155017397
Molecular FormulaC29H30ClNO3
Molecular Weight476.02 g/mol
Exact Mass475.19
IUPAC Name(1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline
SMILESCOc1c(OCc2ccccc2)ccc2c1CCN/C2=C(C)\C(=C/CCl)OCc1ccccc1
InChIInChI=1S/C29H30ClNO3/c1-21(26(15-17-30)33-19-22-9-5-3-6-10-22)28-24-13-14-27(29(32-2)25(24)16-18-31-28)34-20-23-11-7-4-8-12-23/h3-15,31H,16-20H2,1-2H3/b26-15+,28-21-
InChIKeyBGLUBWOKSMWTNH-BLRGYFEDSA-N
XLogP6.49
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 23385218
1-ethyl-5-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 122650537
5-ethenyl-4-methyl-6-phenylmethoxy-2,3-dihydro-1H-indole
CID 143450740
4-fluoro-5-phenylmethoxy-2,3-dihydro-1H-indole
CID 133056207
(2,6-dimethoxy-3-phenylmethoxyphenyl)methanamine;hydrochloride
CID 69114272
2-amino-3-methoxy-4-phenylmethoxybenzaldehyde
CID 137428196
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
O-[2-(2-methoxy-3-phenylmethoxyphenyl)ethyl]hydroxylamine
CID 117435855
4,5-dimethoxy-6-phenylmethoxynaphthalen-1-ol
CID 13468257
1-ethenyl-2-methoxy-3-phenylmethoxybenzene
CID 23251754
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline?
The IUPAC name of (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline (CID 155017397) is (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline is COc1c(OCc2ccccc2)ccc2c1CCN/C2=C(C)\C(=C/CCl)OCc1ccccc1.
What is the InChIKey of (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline?
The InChIKey is BGLUBWOKSMWTNH-BLRGYFEDSA-N. The full InChI is InChI=1S/C29H30ClNO3/c1-21(26(15-17-30)33-19-22-9-5-3-6-10-22)28-24-13-14-27(29(32-2)25(24)16-18-31-28)34-20-23-11-7-4-8-12-23/h3-15,31H,16-20H2,1-2H3/b26-15+,28-21-.
What are the key properties of (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline?
(1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline has a molecular weight of 476.02 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(E)-5-chloro-3-phenylmethoxypent-3-en-2-ylidene]-5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 155017397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).