2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

C36H33NO3 — CID 175810078

IUPAC2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESCc1ccc([C@@H]2C[C@H](CN(c3ccccc3)[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O
InChIInChI=1S/C36H33NO3/c1-24-19-20-27(21-33(24)36(38)39)34-22-29(40-35-18-9-8-16-32(34)35)23-37(28-13-4-3-5-14-28)25(2)30-17-10-12-26-11-6-7-15-31(26)30/h3-21,25,29,34H,22-23H2,1-2H3,(H,38,39)/t25-,29-,34+/m1/s1
InChIKeyNNEKASWZJOEQAR-TVYLWUJTSA-N
MW527.66 g/mol
LogP8.40
Rot. Bonds7

About 2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (PubChem CID 175810078) has the molecular formula C36H33NO3 and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
PubChem CID175810078
Molecular FormulaC36H33NO3
Molecular Weight527.66 g/mol
Exact Mass527.25
IUPAC Name2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESCc1ccc([C@@H]2C[C@H](CN(c3ccccc3)[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O
InChIInChI=1S/C36H33NO3/c1-24-19-20-27(21-33(24)36(38)39)34-22-29(40-35-18-9-8-16-32(34)35)23-37(28-13-4-3-5-14-28)25(2)30-17-10-12-26-11-6-7-15-31(26)30/h3-21,25,29,34H,22-23H2,1-2H3,(H,38,39)/t25-,29-,34+/m1/s1
InChIKeyNNEKASWZJOEQAR-TVYLWUJTSA-N
XLogP8.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The IUPAC name of 2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (CID 175810078) is 2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The canonical SMILES for 2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is Cc1ccc([C@@H]2C[C@H](CN(c3ccccc3)[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The InChIKey is NNEKASWZJOEQAR-TVYLWUJTSA-N. The full InChI is InChI=1S/C36H33NO3/c1-24-19-20-27(21-33(24)36(38)39)34-22-29(40-35-18-9-8-16-32(34)35)23-37(28-13-4-3-5-14-28)25(2)30-17-10-12-26-11-6-7-15-31(26)30/h3-21,25,29,34H,22-23H2,1-2H3,(H,38,39)/t25-,29-,34+/m1/s1.
What are the key properties of 2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid has a molecular weight of 527.66 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is sourced from PubChem (CID 175810078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).