(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

C24H25IO6 — CID 87841468

IUPAC(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C\C#Cc2cc(OC)cc(OC)c2)c(I)c1)C(=O)O
InChIInChI=1S/C24H25IO6/c1-4-30-23(24(26)27)15-18-9-10-22(21(25)14-18)31-11-7-5-6-8-17-12-19(28-2)16-20(13-17)29-3/h5,7,9-10,12-14,16,23H,4,11,15H2,1-3H3,(H,26,27)/b7-5-/t23-/m0/s1
InChIKeyIJPNTHKIMYXNHC-DADDIACRSA-N
MW536.36 g/mol
LogP4.33
Rot. Bonds10

About (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (PubChem CID 87841468) has the molecular formula C24H25IO6 and a molecular weight of 536.36 g/mol. Its IUPAC name is (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
PubChem CID87841468
Molecular FormulaC24H25IO6
Molecular Weight536.36 g/mol
Exact Mass536.07
IUPAC Name(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C\C#Cc2cc(OC)cc(OC)c2)c(I)c1)C(=O)O
InChIInChI=1S/C24H25IO6/c1-4-30-23(24(26)27)15-18-9-10-22(21(25)14-18)31-11-7-5-6-8-17-12-19(28-2)16-20(13-17)29-3/h5,7,9-10,12-14,16,23H,4,11,15H2,1-3H3,(H,26,27)/b7-5-/t23-/m0/s1
InChIKeyIJPNTHKIMYXNHC-DADDIACRSA-N
XLogP4.33
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841232
(2S)-3-[4-[(Z)-5-(3,5-dibromophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841026
(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842963
(2S)-3-[4-[(E)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 20590905
(2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841113
3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 173170796
(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
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
3-[4-[(Z)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 59064582
3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 18522371
(2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841665
3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 21102408

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (CID 87841468) is (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C\C#Cc2cc(OC)cc(OC)c2)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The InChIKey is IJPNTHKIMYXNHC-DADDIACRSA-N. The full InChI is InChI=1S/C24H25IO6/c1-4-30-23(24(26)27)15-18-9-10-22(21(25)14-18)31-11-7-5-6-8-17-12-19(28-2)16-20(13-17)29-3/h5,7,9-10,12-14,16,23H,4,11,15H2,1-3H3,(H,26,27)/b7-5-/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid has a molecular weight of 536.36 g/mol, XLogP of 4.33, 10 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-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87841468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).