1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one

C45H39NO2 — CID 157168700

IUPAC1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one
SMILESC#Cc1cccc(C)c1.C[C@@H](N=C=O)c1cccc2ccccc12.Cc1cccc(C#CC(=O)C[C@H](C)c2cccc3ccccc23)c1
InChIInChI=1S/C23H20O.C13H11NO.C9H8/c1-17-7-5-8-19(15-17)13-14-21(24)16-18(2)22-12-6-10-20-9-3-4-11-23(20)22;1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12;1-3-9-6-4-5-8(2)7-9/h3-12,15,18H,16H2,1-2H3;2-8,10H,1H3;1,4-7H,2H3/t18-;10-;/m01./s1
InChIKeyANFCDMAMHBWLGM-GSHFVJMOSA-N
MW625.81 g/mol
LogP10.48
Rot. Bonds5

About 1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one

1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one (PubChem CID 157168700) has the molecular formula C45H39NO2 and a molecular weight of 625.81 g/mol. Its IUPAC name is 1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one.

Molecular Properties

Compound Name1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one
PubChem CID157168700
Molecular FormulaC45H39NO2
Molecular Weight625.81 g/mol
Exact Mass625.30
IUPAC Name1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one
SMILESC#Cc1cccc(C)c1.C[C@@H](N=C=O)c1cccc2ccccc12.Cc1cccc(C#CC(=O)C[C@H](C)c2cccc3ccccc23)c1
InChIInChI=1S/C23H20O.C13H11NO.C9H8/c1-17-7-5-8-19(15-17)13-14-21(24)16-18(2)22-12-6-10-20-9-3-4-11-23(20)22;1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12;1-3-9-6-4-5-8(2)7-9/h3-12,15,18H,16H2,1-2H3;2-8,10H,1H3;1,4-7H,2H3/t18-;10-;/m01./s1
InChIKeyANFCDMAMHBWLGM-GSHFVJMOSA-N
XLogP10.48
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene
CID 159655947
3-naphthalen-1-ylbutanoic acid
CID 43211329
(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one
CID 159548668
1-(diisocyanatomethyl)naphthalene
CID 18793194
3-(3-hydroxyprop-1-ynyl)-N-(1-naphthalen-1-ylethyl)benzamide
CID 155963043
benzyl (3R)-3-naphthalen-1-ylbutanoate
CID 170621952
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
2-(6-methylnaphthalen-1-yl)propan-1-ol
CID 105452929
2-(2-naphthalen-1-ylpropyl)guanidine
CID 5000934
N-(1-naphthalen-1-ylethyl)methanimine
CID 90898908
N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142116711
N-(3-methylphenyl)-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396912

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one?
The IUPAC name of 1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one (CID 157168700) is 1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one.
What is the SMILES notation for 1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one?
The canonical SMILES for 1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one is C#Cc1cccc(C)c1.C[C@@H](N=C=O)c1cccc2ccccc12.Cc1cccc(C#CC(=O)C[C@H](C)c2cccc3ccccc23)c1.
What is the InChIKey of 1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one?
The InChIKey is ANFCDMAMHBWLGM-GSHFVJMOSA-N. The full InChI is InChI=1S/C23H20O.C13H11NO.C9H8/c1-17-7-5-8-19(15-17)13-14-21(24)16-18(2)22-12-6-10-20-9-3-4-11-23(20)22;1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12;1-3-9-6-4-5-8(2)7-9/h3-12,15,18H,16H2,1-2H3;2-8,10H,1H3;1,4-7H,2H3/t18-;10-;/m01./s1.
What are the key properties of 1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one?
1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one has a molecular weight of 625.81 g/mol, XLogP of 10.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one is sourced from PubChem (CID 157168700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).