(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid

C30H41NO4S — CID 90269061

IUPAC(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(/C=C(/C#N)C(=O)O)s2)c(OCCCCCCCC)c1
InChIInChI=1S/C30H41NO4S/c1-3-5-7-9-11-13-19-34-25-15-17-27(28(22-25)35-20-14-12-10-8-6-4-2)29-18-16-26(36-29)21-24(23-31)30(32)33/h15-18,21-22H,3-14,19-20H2,1-2H3,(H,32,33)/b24-21-
InChIKeyNCVWPVFFKSUUGF-FLFQWRMESA-N
MW511.73 g/mol
LogP8.89
Rot. Bonds19

About (Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid

(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 90269061) has the molecular formula C30H41NO4S and a molecular weight of 511.73 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID90269061
Molecular FormulaC30H41NO4S
Molecular Weight511.73 g/mol
Exact Mass511.28
IUPAC Name(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(/C=C(/C#N)C(=O)O)s2)c(OCCCCCCCC)c1
InChIInChI=1S/C30H41NO4S/c1-3-5-7-9-11-13-19-34-25-15-17-27(28(22-25)35-20-14-12-10-8-6-4-2)29-18-16-26(36-29)21-24(23-31)30(32)33/h15-18,21-22H,3-14,19-20H2,1-2H3,(H,32,33)/b24-21-
InChIKeyNCVWPVFFKSUUGF-FLFQWRMESA-N
XLogP8.89
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde
CID 86726979
(Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 177411491
(Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid
CID 177410720
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 175059217
2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 142735240
(Z)-3-[5-[5-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-2-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-hexylimidazol-4-yl]thiophen-3-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838913
(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177471061
2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 123565024
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
CID 102528085

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid (CID 90269061) is (Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid is CCCCCCCCOc1ccc(-c2ccc(/C=C(/C#N)C(=O)O)s2)c(OCCCCCCCC)c1.
What is the InChIKey of (Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is NCVWPVFFKSUUGF-FLFQWRMESA-N. The full InChI is InChI=1S/C30H41NO4S/c1-3-5-7-9-11-13-19-34-25-15-17-27(28(22-25)35-20-14-12-10-8-6-4-2)29-18-16-26(36-29)21-24(23-31)30(32)33/h15-18,21-22H,3-14,19-20H2,1-2H3,(H,32,33)/b24-21-.
What are the key properties of (Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 511.73 g/mol, XLogP of 8.89, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 90269061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).