4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol

C27H31N3O2 — CID 102030980

IUPAC4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol
SMILESCCCCCc1cc(C=C2N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C
InChIInChI=1S/C27H31N3O2/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19/h8-13,15-17,28-29,31H,4-7,14H2,1-3H3
InChIKeyNUSDKVPRHNDAJA-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.05
Rot. Bonds9

About 4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol

4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol (PubChem CID 102030980) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol
PubChem CID102030980
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol
SMILESCCCCCc1cc(C=C2N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C
InChIInChI=1S/C27H31N3O2/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19/h8-13,15-17,28-29,31H,4-7,14H2,1-3H3
InChIKeyNUSDKVPRHNDAJA-UHFFFAOYSA-N
XLogP6.05
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol?
The IUPAC name of 4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol (CID 102030980) is 4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol?
The canonical SMILES for 4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol is CCCCCc1cc(C=C2N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.
What is the InChIKey of 4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol?
The InChIKey is NUSDKVPRHNDAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19/h8-13,15-17,28-29,31H,4-7,14H2,1-3H3.
What are the key properties of 4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol?
4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol has a molecular weight of 429.56 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol is sourced from PubChem (CID 102030980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).