but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid

C30H39NO8 — CID 67903102

IUPACbut-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
SMILESCOc1ccc(C(OC2CCN(CCCCCCC(=O)O)CC2)c2ccccc2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H35NO4.C4H4O4/c1-30-23-14-12-22(13-15-23)26(21-9-5-4-6-10-21)31-24-16-19-27(20-17-24)18-8-3-2-7-11-25(28)29;5-3(6)1-2-4(7)8/h4-6,9-10,12-15,24,26H,2-3,7-8,11,16-20H2,1H3,(H,28,29);1-2H,(H,5,6)(H,7,8)
InChIKeyYOFROOFUSNOLAM-UHFFFAOYSA-N
MW541.64 g/mol
LogP5.01
Rot. Bonds14

About but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid

but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid (PubChem CID 67903102) has the molecular formula C30H39NO8 and a molecular weight of 541.64 g/mol. Its IUPAC name is but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Namebut-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
PubChem CID67903102
Molecular FormulaC30H39NO8
Molecular Weight541.64 g/mol
Exact Mass541.27
IUPAC Namebut-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
SMILESCOc1ccc(C(OC2CCN(CCCCCCC(=O)O)CC2)c2ccccc2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H35NO4.C4H4O4/c1-30-23-14-12-22(13-15-23)26(21-9-5-4-6-10-21)31-24-16-19-27(20-17-24)18-8-3-2-7-11-25(28)29;5-3(6)1-2-4(7)8/h4-6,9-10,12-15,24,26H,2-3,7-8,11,16-20H2,1H3,(H,28,29);1-2H,(H,5,6)(H,7,8)
InChIKeyYOFROOFUSNOLAM-UHFFFAOYSA-N
XLogP5.01
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]acetic acid
CID 19874276
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl acetate
CID 70366445
5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride
CID 70155297
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate
CID 88610837
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate
CID 67831085
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
CID 67831658
3-[4-[bis(4-methylphenyl)methoxy]piperidin-1-yl]propanoic acid
CID 10316907

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid?
The IUPAC name of but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid (CID 67903102) is but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid.
What is the SMILES notation for but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid?
The canonical SMILES for but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid is COc1ccc(C(OC2CCN(CCCCCCC(=O)O)CC2)c2ccccc2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid?
The InChIKey is YOFROOFUSNOLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4.C4H4O4/c1-30-23-14-12-22(13-15-23)26(21-9-5-4-6-10-21)31-24-16-19-27(20-17-24)18-8-3-2-7-11-25(28)29;5-3(6)1-2-4(7)8/h4-6,9-10,12-15,24,26H,2-3,7-8,11,16-20H2,1H3,(H,28,29);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid?
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid has a molecular weight of 541.64 g/mol, XLogP of 5.01, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid is sourced from PubChem (CID 67903102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).