(3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one

C27H28N4O4 — CID 59984641

IUPAC(3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)cc1)C(C)=O
InChIInChI=1S/C27H28N4O4/c1-19(32)26(33-2)18-20-4-12-24(13-5-20)34-16-3-17-35-25-14-10-22(11-15-25)21-6-8-23(9-7-21)27-28-30-31-29-27/h4-15,26H,3,16-18H2,1-2H3,(H,28,29,30,31)/t26-/m0/s1
InChIKeyVVXUIXCLUARUKE-SANMLTNESA-N
MW472.55 g/mol
LogP4.53
Rot. Bonds12

About (3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one

(3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one (PubChem CID 59984641) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is (3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one
PubChem CID59984641
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name(3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)cc1)C(C)=O
InChIInChI=1S/C27H28N4O4/c1-19(32)26(33-2)18-20-4-12-24(13-5-20)34-16-3-17-35-25-14-10-22(11-15-25)21-6-8-23(9-7-21)27-28-30-31-29-27/h4-15,26H,3,16-18H2,1-2H3,(H,28,29,30,31)/t26-/m0/s1
InChIKeyVVXUIXCLUARUKE-SANMLTNESA-N
XLogP4.53
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
methyl 2-[4-(2H-tetrazol-5-yl)phenoxy]acetate
CID 59205718
(2S)-2-amino-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
CID 69315806
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one?
The IUPAC name of (3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one (CID 59984641) is (3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one?
The canonical SMILES for (3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one is CO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)cc1)C(C)=O.
What is the InChIKey of (3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one?
The InChIKey is VVXUIXCLUARUKE-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N4O4/c1-19(32)26(33-2)18-20-4-12-24(13-5-20)34-16-3-17-35-25-14-10-22(11-15-25)21-6-8-23(9-7-21)27-28-30-31-29-27/h4-15,26H,3,16-18H2,1-2H3,(H,28,29,30,31)/t26-/m0/s1.
What are the key properties of (3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one?
(3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one has a molecular weight of 472.55 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one is sourced from PubChem (CID 59984641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).