(E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine

C24H29NO5 — CID 25140469

IUPAC(E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine
SMILESCCCCCOc1ccc2c(c1)Cc1ccccc1C2CN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H25NO.C4H4O4/c1-2-3-6-11-22-17-9-10-19-16(13-17)12-15-7-4-5-8-18(15)20(19)14-21;5-3(6)1-2-4(7)8/h4-5,7-10,13,20H,2-3,6,11-12,14,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDDSNHNBLVJEQLJ-WLHGVMLRSA-N
MW411.50 g/mol
LogP3.96
Rot. Bonds8

About (E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine

(E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine (PubChem CID 25140469) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine
PubChem CID25140469
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine
SMILESCCCCCOc1ccc2c(c1)Cc1ccccc1C2CN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H25NO.C4H4O4/c1-2-3-6-11-22-17-9-10-19-16(13-17)12-15-7-4-5-8-18(15)20(19)14-21;5-3(6)1-2-4(7)8/h4-5,7-10,13,20H,2-3,6,11-12,14,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDDSNHNBLVJEQLJ-WLHGVMLRSA-N
XLogP3.96
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine?
The IUPAC name of (E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine (CID 25140469) is (E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine?
The canonical SMILES for (E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine is CCCCCOc1ccc2c(c1)Cc1ccccc1C2CN.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine?
The InChIKey is DDSNHNBLVJEQLJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H25NO.C4H4O4/c1-2-3-6-11-22-17-9-10-19-16(13-17)12-15-7-4-5-8-18(15)20(19)14-21;5-3(6)1-2-4(7)8/h4-5,7-10,13,20H,2-3,6,11-12,14,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine?
(E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine has a molecular weight of 411.50 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3-pentoxy-9,10-dihydroanthracen-9-yl)methanamine is sourced from PubChem (CID 25140469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).