methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate

C25H23NO4 — CID 167482739

IUPACmethyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate
SMILESCOC(=O)COC1COc2ccccc2C1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO4/c1-28-23(27)17-30-22-16-29-21-15-9-8-14-20(21)25(22)26-24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22,25H,16-17H2,1H3
InChIKeyQCWXOBXVVVRJBR-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.22
Rot. Bonds6

About methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate

methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate (PubChem CID 167482739) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate
PubChem CID167482739
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namemethyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate
SMILESCOC(=O)COC1COc2ccccc2C1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO4/c1-28-23(27)17-30-22-16-29-21-15-9-8-14-20(21)25(22)26-24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22,25H,16-17H2,1H3
InChIKeyQCWXOBXVVVRJBR-UHFFFAOYSA-N
XLogP4.22
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4S)-3-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-1,1-diphenylmethanimine
CID 167482840
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl 2-[5-(2,3-dihydro-1-benzofuran-3-carbonyl)thiophen-2-yl]acetate
CID 82886046
2-chloro-N-(3-methoxy-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 146077159
butyl 2,3-dihydro-1-benzofuran-3-carboxylate
CID 78960804
methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361134
[(4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-phenylmethanone
CID 140603866
methyl 2-[[(1S,2S)-2-(benzhydrylideneamino)cyclopropanecarbonyl]amino]acetate
CID 102440162
dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate
CID 155471731
methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate
CID 64615419
methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate
CID 79226651
methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate?
The IUPAC name of methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate (CID 167482739) is methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate is COC(=O)COC1COc2ccccc2C1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate?
The InChIKey is QCWXOBXVVVRJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-28-23(27)17-30-22-16-29-21-15-9-8-14-20(21)25(22)26-24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22,25H,16-17H2,1H3.
What are the key properties of methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate?
methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate has a molecular weight of 401.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate is sourced from PubChem (CID 167482739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).