5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde

C35H27ClN4O5 — CID 140933821

IUPAC5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde
SMILES[C-]#[N+]c1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCC=O)cn5)c4C)c3C)c(Cl)cc2C=O)c1
InChIInChI=1S/C35H27ClN4O5/c1-22-25(21-45-35-32(36)15-26(19-42)34(40-35)44-20-24-14-27(37-3)17-38-16-24)6-4-7-29(22)30-8-5-9-31(23(30)2)33-11-10-28(18-39-33)43-13-12-41/h4-12,14-19H,13,20-21H2,1-2H3
InChIKeyHNAKHWFIMARVFE-UHFFFAOYSA-N
MW619.08 g/mol
LogP7.57
Rot. Bonds12

About 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde

5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde (PubChem CID 140933821) has the molecular formula C35H27ClN4O5 and a molecular weight of 619.08 g/mol. Its IUPAC name is 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde
PubChem CID140933821
Molecular FormulaC35H27ClN4O5
Molecular Weight619.08 g/mol
Exact Mass618.17
IUPAC Name5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde
SMILES[C-]#[N+]c1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCC=O)cn5)c4C)c3C)c(Cl)cc2C=O)c1
InChIInChI=1S/C35H27ClN4O5/c1-22-25(21-45-35-32(36)15-26(19-42)34(40-35)44-20-24-14-27(37-3)17-38-16-24)6-4-7-29(22)30-8-5-9-31(23(30)2)33-11-10-28(18-39-33)43-13-12-41/h4-12,14-19H,13,20-21H2,1-2H3
InChIKeyHNAKHWFIMARVFE-UHFFFAOYSA-N
XLogP7.57
TPSA104.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde with MolForge

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Related Compounds

(3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
CID 158481338
5-[[6-[[3-[3-[[6-[(5-cyano-3-pyridinyl)methoxy]-5-formyl-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-formyl-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
CID 135361569
6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde
CID 135361981
5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile
CID 135361777
5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid
CID 135361913
5-[[4-chloro-5-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 129020923
2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate
CID 140933671
4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 158413182
5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 167159945
(2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid
CID 148792095
5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane
CID 142459882
5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
CID 134282624

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde?
The IUPAC name of 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde (CID 140933821) is 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde?
The canonical SMILES for 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde is [C-]#[N+]c1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCC=O)cn5)c4C)c3C)c(Cl)cc2C=O)c1.
What is the InChIKey of 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde?
The InChIKey is HNAKHWFIMARVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN4O5/c1-22-25(21-45-35-32(36)15-26(19-42)34(40-35)44-20-24-14-27(37-3)17-38-16-24)6-4-7-29(22)30-8-5-9-31(23(30)2)33-11-10-28(18-39-33)43-13-12-41/h4-12,14-19H,13,20-21H2,1-2H3.
What are the key properties of 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde?
5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde has a molecular weight of 619.08 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]-6-[[2-methyl-3-[2-methyl-3-[5-(2-oxoethoxy)-2-pyridinyl]phenyl]phenyl]methoxy]pyridine-3-carbaldehyde is sourced from PubChem (CID 140933821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).