methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate

C32H33NO4 — CID 78161986

IUPACmethyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2CC(CCNC(C)c3cccc4ccccc34)Oc3ccccc32)c1OC
InChIInChI=1S/C32H33NO4/c1-21(24-14-8-11-22-10-4-5-12-25(22)24)33-19-18-23-20-29(26-13-6-7-17-30(26)37-23)27-15-9-16-28(31(27)35-2)32(34)36-3/h4-17,21,23,29,33H,18-20H2,1-3H3
InChIKeyWRDLSRSMTBZAFD-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.66
Rot. Bonds8

About methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate

methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (PubChem CID 78161986) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
PubChem CID78161986
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Namemethyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2CC(CCNC(C)c3cccc4ccccc34)Oc3ccccc32)c1OC
InChIInChI=1S/C32H33NO4/c1-21(24-14-8-11-22-10-4-5-12-25(22)24)33-19-18-23-20-29(26-13-6-7-17-30(26)37-23)27-15-9-16-28(31(27)35-2)32(34)36-3/h4-17,21,23,29,33H,18-20H2,1-3H3
InChIKeyWRDLSRSMTBZAFD-UHFFFAOYSA-N
XLogP6.66
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 71732023
methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730996
methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730864
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677309
2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677341
4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123506825
methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate
CID 71730605
3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677387
methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 147068439
4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683713
2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683845

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The IUPAC name of methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (CID 78161986) is methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.
What is the SMILES notation for methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The canonical SMILES for methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is COC(=O)c1cccc(C2CC(CCNC(C)c3cccc4ccccc34)Oc3ccccc32)c1OC.
What is the InChIKey of methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The InChIKey is WRDLSRSMTBZAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-21(24-14-8-11-22-10-4-5-12-25(22)24)33-19-18-23-20-29(26-13-6-7-17-30(26)37-23)27-15-9-16-28(31(27)35-2)32(34)36-3/h4-17,21,23,29,33H,18-20H2,1-3H3.
What are the key properties of methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate has a molecular weight of 495.62 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is sourced from PubChem (CID 78161986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).