(4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one

C30H33BrO — CID 171628489

IUPAC(4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one
SMILESC=CCCCC(=C)Cc1ccc(C)c(C(=O)CC[C@H](C)c2cc(Br)cc3ccccc23)c1
InChIInChI=1S/C30H33BrO/c1-5-6-7-10-21(2)17-24-15-13-23(4)29(18-24)30(32)16-14-22(3)28-20-26(31)19-25-11-8-9-12-27(25)28/h5,8-9,11-13,15,18-20,22H,1-2,6-7,10,14,16-17H2,3-4H3/t22-/m0/s1
InChIKeyJTOBCRIULROAKC-QFIPXVFZSA-N
MW489.50 g/mol
LogP9.13
Rot. Bonds11

About (4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one

(4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one (PubChem CID 171628489) has the molecular formula C30H33BrO and a molecular weight of 489.50 g/mol. Its IUPAC name is (4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one
PubChem CID171628489
Molecular FormulaC30H33BrO
Molecular Weight489.50 g/mol
Exact Mass488.17
IUPAC Name(4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one
SMILESC=CCCCC(=C)Cc1ccc(C)c(C(=O)CC[C@H](C)c2cc(Br)cc3ccccc23)c1
InChIInChI=1S/C30H33BrO/c1-5-6-7-10-21(2)17-24-15-13-23(4)29(18-24)30(32)16-14-22(3)28-20-26(31)19-25-11-8-9-12-27(25)28/h5,8-9,11-13,15,18-20,22H,1-2,6-7,10,14,16-17H2,3-4H3/t22-/m0/s1
InChIKeyJTOBCRIULROAKC-QFIPXVFZSA-N
XLogP9.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide
CID 171792215
1-(3,5-dibromophenyl)hex-5-en-1-one
CID 107976917
1-(3-bromo-5-methylphenyl)-2-(3,4-dimethylphenyl)ethanone
CID 104853112
1-[2-[2-(methylamino)ethyl]phenyl]hex-5-en-1-one
CID 116613275
5-ethyl-2-methyl-N-[1-[3-[(E)-1-(4-oxopentylamino)prop-1-en-2-yl]naphthalen-1-yl]ethyl]benzamide;methane
CID 171628493
4-amino-1-naphthalen-1-ylpentan-1-one
CID 116571827
1-(2-chloro-3-methylphenyl)hex-5-en-1-one
CID 114974829
2-(4-bromophenyl)-1-(2-methylnaphthalen-1-yl)ethanone
CID 81430854
1-(2,3-dimethylphenyl)oct-7-en-1-one
CID 107011226
1-(5-bromo-2-methylphenyl)-2-(3-methylphenyl)ethanone
CID 65306864
ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone
CID 171628471
5-methyl-1-(2-methylphenyl)hexan-1-one
CID 83157538

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one?
The IUPAC name of (4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one (CID 171628489) is (4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one.
What is the SMILES notation for (4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one?
The canonical SMILES for (4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one is C=CCCCC(=C)Cc1ccc(C)c(C(=O)CC[C@H](C)c2cc(Br)cc3ccccc23)c1.
What is the InChIKey of (4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one?
The InChIKey is JTOBCRIULROAKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33BrO/c1-5-6-7-10-21(2)17-24-15-13-23(4)29(18-24)30(32)16-14-22(3)28-20-26(31)19-25-11-8-9-12-27(25)28/h5,8-9,11-13,15,18-20,22H,1-2,6-7,10,14,16-17H2,3-4H3/t22-/m0/s1.
What are the key properties of (4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one?
(4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one has a molecular weight of 489.50 g/mol, XLogP of 9.13, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one is sourced from PubChem (CID 171628489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).