(E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid

C25H31NO3 — CID 11349910

IUPAC(E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid
SMILESCN1Cc2oc(/C=C/C(=O)O)cc2C(c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIInChI=1S/C25H31NO3/c1-24(2)10-11-25(3,4)21-12-16(6-8-20(21)24)19-14-26(5)15-22-18(19)13-17(29-22)7-9-23(27)28/h6-9,12-13,19H,10-11,14-15H2,1-5H3,(H,27,28)/b9-7+
InChIKeyVVYXHHKLSQVSJD-VQHVLOKHSA-N
MW393.53 g/mol
LogP5.30
Rot. Bonds3

About (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid

(E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid (PubChem CID 11349910) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid
PubChem CID11349910
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid
SMILESCN1Cc2oc(/C=C/C(=O)O)cc2C(c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIInChI=1S/C25H31NO3/c1-24(2)10-11-25(3,4)21-12-16(6-8-20(21)24)19-14-26(5)15-22-18(19)13-17(29-22)7-9-23(27)28/h6-9,12-13,19H,10-11,14-15H2,1-5H3,(H,27,28)/b9-7+
InChIKeyVVYXHHKLSQVSJD-VQHVLOKHSA-N
XLogP5.30
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid (CID 11349910) is (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid is CN1Cc2oc(/C=C/C(=O)O)cc2C(c2ccc3c(c2)C(C)(C)CCC3(C)C)C1.
What is the InChIKey of (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid?
The InChIKey is VVYXHHKLSQVSJD-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H31NO3/c1-24(2)10-11-25(3,4)21-12-16(6-8-20(21)24)19-14-26(5)15-22-18(19)13-17(29-22)7-9-23(27)28/h6-9,12-13,19H,10-11,14-15H2,1-5H3,(H,27,28)/b9-7+.
What are the key properties of (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid?
(E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid has a molecular weight of 393.53 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 11349910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).