(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C27H32O6 — CID 87841821

IUPAC(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOc1cc(C#C/C(C)=C\COc2ccc(C[C@H](OCC)C(=O)O)cc2)cc(OCC)c1
InChIInChI=1S/C27H32O6/c1-5-30-24-16-22(17-25(19-24)31-6-2)9-8-20(4)14-15-33-23-12-10-21(11-13-23)18-26(27(28)29)32-7-3/h10-14,16-17,19,26H,5-7,15,18H2,1-4H3,(H,28,29)/b20-14-/t26-/m0/s1
InChIKeyQGRMTWQVDPPDKR-BHIHAWCJSA-N
MW452.55 g/mol
LogP4.89
Rot. Bonds12

About (2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 87841821) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID87841821
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOc1cc(C#C/C(C)=C\COc2ccc(C[C@H](OCC)C(=O)O)cc2)cc(OCC)c1
InChIInChI=1S/C27H32O6/c1-5-30-24-16-22(17-25(19-24)31-6-2)9-8-20(4)14-15-33-23-12-10-21(11-13-23)18-26(27(28)29)32-7-3/h10-14,16-17,19,26H,5-7,15,18H2,1-4H3,(H,28,29)/b20-14-/t26-/m0/s1
InChIKeyQGRMTWQVDPPDKR-BHIHAWCJSA-N
XLogP4.89
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87840895
3-[4-[(Z)-5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 10165452
3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85332516
3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85327165
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
3-[4-[(E)-5-[4-[4-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 58864661
(2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87840457
3-[3-bromo-4-[5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85332257
(2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid
CID 10273235
3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 10283429
(2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87842130
(2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841141

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 87841821) is (2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCOc1cc(C#C/C(C)=C\COc2ccc(C[C@H](OCC)C(=O)O)cc2)cc(OCC)c1.
What is the InChIKey of (2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is QGRMTWQVDPPDKR-BHIHAWCJSA-N. The full InChI is InChI=1S/C27H32O6/c1-5-30-24-16-22(17-25(19-24)31-6-2)9-8-20(4)14-15-33-23-12-10-21(11-13-23)18-26(27(28)29)32-7-3/h10-14,16-17,19,26H,5-7,15,18H2,1-4H3,(H,28,29)/b20-14-/t26-/m0/s1.
What are the key properties of (2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 452.55 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87841821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).